dataset_version stringclasses 1
value | record_index int64 0 16.7k | structure_id stringlengths 8 48 | source_kind stringclasses 2
values | method stringclasses 6
values | pdb_id stringclasses 149
values | gene stringclasses 4
values | accession stringclasses 4
values | source_system_id stringclasses 160
values | seed int64 1 3.16B ⌀ | sample_index int64 0 5 ⌀ | coordinate_path stringlengths 42 80 | coordinate_sha256 stringlengths 64 64 | coordinate_source_sha256 stringlengths 64 64 | coordinate_source_url stringclasses 149
values | coordinate_format stringclasses 1
value | experimental_source_format stringclasses 2
values | experimental_method stringclasses 1
value | resolution stringclasses 53
values | deposited_bytes float64 348k 2.62M ⌀ | ligand_selected_ccd stringclasses 120
values | ligand_role stringclasses 4
values | ground_truth_target_ligand_ccd stringclasses 119
values | ost_target_role_valid bool 2
classes | ligand_name stringclasses 120
values | ligand_smiles stringclasses 120
values | ligand_formula stringclasses 98
values | ligand_molecular_weight float64 129 1.05k ⌀ | ligand_formal_charge float64 0 1 ⌀ | ligand_expected_heavy_atoms float64 9 71 ⌀ | ligand_deposited_heavy_atoms float64 0 74 | ligand_chemistry_eligible bool 1
class | ligand_chemistry_reason stringclasses 1
value | ligand_selection_status stringclasses 4
values | ligand_selection_rule stringclasses 4
values | ligand_candidate_ccds stringclasses 122
values | ligand_eligible_candidate_ccds stringclasses 122
values | ligand_closest_heme_distance_A float64 1.76 17.2 ⌀ | ligand_chain stringclasses 3
values | ligand_residue_number float64 1 1.6k ⌀ | protein_chain stringclasses 1
value | alignment_invariant stringclasses 1
value | alignment_status stringclasses 1
value | alignment_numbering_mode stringclasses 2
values | alignment_anchor_pairs float64 182 187 | alignment_anchor_rmsd_A float64 0 2.32 | ost_status stringclasses 4
values | ost_lddt_pli float64 0 1 ⌀ | ost_lddt_pli_n_contacts float64 129 1.08k ⌀ | ost_error stringclasses 1
value | pl_iptm float64 0.03 0.98 ⌀ | native_ligand_iptm float64 0.67 0.99 ⌀ | native_iptm float64 0.62 0.99 ⌀ | spacegroup stringclasses 9
values | unit_cell stringclasses 146
values | heme_fe_to_1tqn_A float64 0 0.99 ⌀ | heme_normal_to_1tqn_deg float64 0 10.5 ⌀ | axial_cys_sg_to_1tqn_A float64 0 0.91 ⌀ | axial_cys_resnum float64 435 458 ⌀ | fe_cys_A float64 2.06 2.77 ⌀ | coverage_status stringclasses 2
values | deposit_date stringdate 2003-04-23 00:00:00 2025-01-09 00:00:00 | initial_release_date stringdate 2003-07-17 00:00:00 2025-05-07 00:00:00 | chai1_training_cutoff stringdate 2021-01-12 00:00:00 2021-01-12 00:00:00 | chai1_training_window_label stringclasses 2
values | chai1_outside_training_by_release_date bool 2
classes | chai1_cutoff_confidence stringclasses 1
value | boltz2_training_cutoff stringdate 2023-06-01 00:00:00 2023-06-01 00:00:00 | boltz2_training_window_label stringclasses 2
values | boltz2_outside_training_by_release_date bool 2
classes | boltz2_cutoff_confidence stringclasses 1
value | protenix_training_cutoff stringdate 2021-09-30 00:00:00 2021-09-30 00:00:00 | protenix_training_window_label stringclasses 2
values | protenix_outside_training_by_release_date bool 2
classes | protenix_cutoff_confidence stringclasses 1
value | openfold3_preview_training_cutoff stringdate 2021-09-30 00:00:00 2021-09-30 00:00:00 | openfold3_preview_training_window_label stringclasses 2
values | openfold3_preview_outside_training_by_release_date bool 2
classes | openfold3_preview_cutoff_confidence stringclasses 1
value | qc_protocol stringclasses 1
value | qc_started_at stringdate 2026-08-09 17:16:09 2026-08-09 17:31:42 | component_extraction_status stringclasses 2
values | coordinate_heavy_atoms float64 3.16k 29.8k ⌀ | protein_heavy_atoms float64 3.09k 3.92k ⌀ | ligand_topology_status stringclasses 2
values | ligand_atom_mapping_mode stringclasses 8
values | ligand_coordinate_heavy_atoms float64 9 71 ⌀ | ligand_authoritative_heavy_atoms float64 9 71 ⌀ | ligand_authoritative_bonds float64 8 81 ⌀ | ligand_authoritative_min_bond_distance_A float64 0.01 1.41 ⌀ | ligand_authoritative_max_bond_distance_A float64 1.4 2.63 ⌀ | ligand_coordinate_max_abs_delta_A float64 0 0 ⌀ | prolif_protein_numbering_mode stringclasses 2
values | prolif_protein_rdkit_atoms float64 3.09k 3.92k ⌀ | prolif_status stringclasses 2
values | prolif_protocol stringclasses 1
value | prolif_total_interactions float64 0 277 ⌀ | prolif_contact_residue_count float64 0 24 ⌀ | prolif_contacts_json stringlengths 2 2.4k | prolif_count_hydrophobic float64 0 169 ⌀ | prolif_count_hbdonor float64 0 3 ⌀ | prolif_count_hbacceptor float64 0 0 ⌀ | prolif_count_pistacking float64 0 5 ⌀ | prolif_count_anionic float64 0 0 ⌀ | prolif_count_cationic float64 0 0 ⌀ | prolif_count_cationpi float64 0 1 ⌀ | prolif_count_pication float64 0 0 ⌀ | prolif_count_vdwcontact float64 0 135 ⌀ | posebusters_status stringclasses 2
values | posebusters_protocol stringclasses 1
value | posebusters_overall_pass bool 2
classes | posebusters_n_checks int64 16 16 | posebusters_n_failed_checks float64 0 9 ⌀ | posebusters_failed_checks_json stringclasses 28
values | posebusters_ligand_chemistry_valid bool 2
classes | posebusters_ligand_geometry_valid bool 2
classes | posebusters_protein_ligand_clash_free bool 2
classes | posebusters_in_pocket bool 2
classes | posebusters_receptor_pdb_rounding_max_abs_delta_A float64 0 0 ⌀ | posebusters_mol_pred_loaded bool 1
class | posebusters_mol_cond_loaded bool 2
classes | posebusters_sanitization bool 1
class | posebusters_inchi_convertible bool 2
classes | posebusters_all_atoms_connected bool 1
class | posebusters_no_radicals bool 1
class | posebusters_bond_lengths bool 2
classes | posebusters_bond_angles bool 2
classes | posebusters_internal_steric_clash bool 2
classes | posebusters_aromatic_ring_flatness bool 2
classes | posebusters_non-aromatic_ring_non-flatness bool 2
classes | posebusters_double_bond_flatness bool 1
class | posebusters_internal_energy bool 2
classes | posebusters_protein-ligand_maximum_distance bool 1
class | posebusters_minimum_distance_to_protein bool 2
classes | posebusters_minimum_distance_to_organic_cofactors bool 1
class | posebusters_minimum_distance_to_inorganic_cofactors bool 1
class | posebusters_minimum_distance_to_waters bool 1
class | posebusters_volume_overlap_with_protein bool 2
classes | posebusters_volume_overlap_with_organic_cofactors bool 1
class | posebusters_volume_overlap_with_inorganic_cofactors bool 1
class | posebusters_volume_overlap_with_waters bool 1
class | posebusters_mol_true_loaded bool 1
class | posebusters_passes_valence_checks bool 1
class | posebusters_passes_kekulization bool 1
class | posebusters_no_radicals_before_sanitization bool 1
class | posebusters_number_bonds float64 8 81 ⌀ | posebusters_shortest_bond_relative_length float64 0.01 1.01 ⌀ | posebusters_longest_bond_relative_length float64 0.98 1.29 ⌀ | posebusters_number_short_outlier_bonds float64 0 7 ⌀ | posebusters_number_long_outlier_bonds float64 0 1 ⌀ | posebusters_number_angles float64 10 125 ⌀ | posebusters_most_extreme_relative_angle float64 1.01 1.99 ⌀ | posebusters_number_outlier_angles float64 0 11 ⌀ | posebusters_number_noncov_pairs float64 18 2.28k ⌀ | posebusters_shortest_noncovalent_relative_distance float64 0.05 1.08 ⌀ | posebusters_number_clashes float64 0 27 ⌀ | posebusters_number_valid_bonds float64 8 81 ⌀ | posebusters_number_valid_angles float64 10 125 ⌀ | posebusters_number_valid_noncov_pairs float64 17 2.28k ⌀ | posebusters_number_aromatic_rings_checked float64 0 10 ⌀ | posebusters_number_aromatic_rings_pass float64 0 10 ⌀ | posebusters_aromatic_ring_maximum_distance_from_plane float64 0 0.28 ⌀ | posebusters_number_non-aromatic_rings_checked float64 0 10 ⌀ | posebusters_number_non-aromatic_rings_pass float64 0 10 ⌀ | posebusters_non-aromatic_ring_maximum_distance_from_plane float64 0 0.55 ⌀ | posebusters_number_double_bonds_checked float64 0 0 ⌀ | posebusters_number_double_bonds_pass float64 0 0 ⌀ | posebusters_double_bond_maximum_distance_from_plane null | posebusters_num_h_added float64 7 67 ⌀ | posebusters_mol_pred_energy float64 17.4 1,503,476B ⌀ | posebusters_ensemble_avg_energy float64 11.6 325 ⌀ | posebusters_energy_ratio float64 1.08 12,766B ⌀ | posebusters_smallest_distance_protein float64 0.21 3.66 ⌀ | posebusters_num_pairwise_clashes_protein float64 0 42 ⌀ | posebusters_most_extreme_ligand_atom_id_protein float64 0 65 ⌀ | posebusters_most_extreme_protein_atom_id_protein float64 179 3.76k ⌀ | posebusters_most_extreme_ligand_element_protein stringclasses 7
values | posebusters_most_extreme_protein_element_protein stringclasses 4
values | posebusters_most_extreme_ligand_vdw_protein float64 1.5 1.9 ⌀ | posebusters_most_extreme_protein_vdw_protein float64 1.55 1.8 ⌀ | posebusters_most_extreme_sum_radii_protein float64 3.05 3.6 ⌀ | posebusters_most_extreme_distance_protein float64 0.21 3.66 ⌀ | posebusters_most_extreme_sum_radii_scaled_protein float64 3.05 3.6 ⌀ | posebusters_most_extreme_relative_distance_protein float64 0.06 1.08 ⌀ | posebusters_most_extreme_clash_protein bool 2
classes | posebusters_smallest_distance_organic_cofactors null | posebusters_not_too_far_away_organic_cofactors bool 1
class | posebusters_num_pairwise_clashes_organic_cofactors float64 0 0 ⌀ | posebusters_most_extreme_ligand_atom_id_organic_cofactors null | posebusters_most_extreme_protein_atom_id_organic_cofactors null | posebusters_most_extreme_ligand_element_organic_cofactors null | posebusters_most_extreme_protein_element_organic_cofactors null | posebusters_most_extreme_ligand_vdw_organic_cofactors null | posebusters_most_extreme_protein_vdw_organic_cofactors null | posebusters_most_extreme_sum_radii_organic_cofactors null | posebusters_most_extreme_distance_organic_cofactors null | posebusters_most_extreme_sum_radii_scaled_organic_cofactors null | posebusters_most_extreme_relative_distance_organic_cofactors null | posebusters_most_extreme_clash_organic_cofactors null | posebusters_smallest_distance_inorganic_cofactors null | posebusters_not_too_far_away_inorganic_cofactors bool 1
class | posebusters_num_pairwise_clashes_inorganic_cofactors float64 0 0 ⌀ | posebusters_most_extreme_ligand_atom_id_inorganic_cofactors null | posebusters_most_extreme_protein_atom_id_inorganic_cofactors null | posebusters_most_extreme_ligand_element_inorganic_cofactors null | posebusters_most_extreme_protein_element_inorganic_cofactors null | posebusters_most_extreme_ligand_vdw_inorganic_cofactors null | posebusters_most_extreme_protein_vdw_inorganic_cofactors null | posebusters_most_extreme_sum_radii_inorganic_cofactors null | posebusters_most_extreme_distance_inorganic_cofactors null | posebusters_most_extreme_sum_radii_scaled_inorganic_cofactors null | posebusters_most_extreme_relative_distance_inorganic_cofactors null | posebusters_most_extreme_clash_inorganic_cofactors null | posebusters_smallest_distance_waters null | posebusters_not_too_far_away_waters bool 1
class | posebusters_num_pairwise_clashes_waters float64 0 0 ⌀ | posebusters_most_extreme_ligand_atom_id_waters null | posebusters_most_extreme_protein_atom_id_waters null | posebusters_most_extreme_ligand_element_waters null | posebusters_most_extreme_protein_element_waters null | posebusters_most_extreme_ligand_vdw_waters null | posebusters_most_extreme_protein_vdw_waters null | posebusters_most_extreme_sum_radii_waters null | posebusters_most_extreme_distance_waters null | posebusters_most_extreme_sum_radii_scaled_waters null | posebusters_most_extreme_relative_distance_waters null | posebusters_most_extreme_clash_waters null | posebusters_volume_overlap_protein float64 0 0.1 ⌀ | posebusters_volume_overlap_organic_cofactors null | posebusters_volume_overlap_inorganic_cofactors null | posebusters_volume_overlap_waters null | qc_status stringclasses 2
values | qc_seconds float64 0 11.8 | ligand_distance_mapping_error stringclasses 1
value |
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1.0.0 | 0 | exp:2hi4 | experimental | experimental | 2HI4 | CYP1A2 | P05177 | cyp1a2_2hi4_bhf | null | null | structures/experimental/cyp1a2/2hi4.cif.gz | 98c87add9fb1a2392f190e7f44010ce11b5b36cc653c240d405868bafad09092 | 4e8b360319fd7538442bf3f381d85e214fcadd576d68d6be7171135ffd5d5009 | https://files.rcsb.org/download/2HI4.pdb | mmCIF.gz | PDB | X-ray | 1.95 A | 375,273 | BHF | primary_selected_ligand | BHF | true | 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | C19H12O2 | 272.303 | 0 | 21 | 21 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | BHF | BHF | 4.723 | A | 800 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.018116 | PASS | 1 | 606 | null | null | null | null | I 2 2 2 | 79.630;80.820;175.820;90.000;90.000;90.000 | 0.330238 | 10.461806 | 0.50711 | 458 | 2.347593 | ground_truth_all_current_uniprot_pdb_crossrefs | 2006-06-29 | 2007-02-20 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:09Z | ok | 4,069 | 3,845 | ok | inferred_graph_isomorphism | 21 | 21 | 24 | 1.23123 | 1.398404 | 0 | deposited_author_numbering | 3,845 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 61 | 9 | [{"protein_residue":"ASP313.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ASP313.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP320.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ILE117.A","interaction":"Hydrophobic","count":2},{"protein_residue":"LEU497.A","interaction":... | 55 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 24 | 0.959641 | 1.029155 | 0 | 0 | 34 | 1.026614 | 0 | 152 | 0.945747 | 0 | 24 | 34 | 152 | 4 | 4 | 0.094479 | 0 | 0 | null | 0 | 0 | null | 12 | 69.020989 | 51.039219 | 1.352313 | 3.340229 | 0 | 16 | 1,772 | C | C | 1.7 | 1.7 | 3.4 | 3.361879 | 3.4 | 0.988788 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003762 | null | null | null | complete | 2.648612 | null |
1.0.0 | 1 | exp:1og2 | experimental | experimental | 1OG2 | CYP2C9 | P11712 | cyp2c9_1og2_apo | null | null | structures/experimental/cyp2c9/1og2.cif.gz | 1b3cdf67ec6edf4d3d432319f495c280040d78b5e206b40369cdedd26991f3f4 | c3a31e4bdf68a5e7b318ef6181a9df257d02088ade5f948842f4bd2a2d863ee9 | https://files.rcsb.org/download/1OG2.pdb | mmCIF.gz | PDB | X-ray | 2.60 A | 680,643 | null | none | null | true | null | null | null | null | null | null | 0 | null | null | heme_only_no_eligible_ligand | none | null | null | null | null | null | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.058 | NOT_APPLICABLE_NO_SELECTED_LIGAND | null | null | null | null | null | null | P 3 2 1 | 164.870;164.870;111.105;90.000;90.000;120.000 | 0.813102 | 6.922024 | 0.714452 | 435 | 2.294019 | ground_truth_all_current_uniprot_pdb_crossrefs | 2003-04-23 | 2003-07-17 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:12Z | not_applicable_no_selected_ligand | null | null | not_applicable_no_selected_ligand | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | null | null | [] | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | null | 16 | null | [] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | 0.00005 | null |
1.0.0 | 2 | exp:1og5 | experimental | experimental | 1OG5 | CYP2C9 | P11712 | cyp2c9_1og5_swf | null | null | structures/experimental/cyp2c9/1og5.cif.gz | da9edd175b88314eca856aacff3f4489a33a1344c3333d0b2834ff5fc72bf9c3 | cc9cc366f5f0a399d7399106531240933cb93424f634a5e09733e96dc5829e18 | https://files.rcsb.org/download/1OG5.pdb | mmCIF.gz | PDB | X-ray | 2.55 A | 716,121 | SWF | primary_selected_ligand | SWF | true | S-WARFARIN | CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O | C19H16O4 | 308.333 | 0 | 23 | 23 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | SWF | SWF | 10.002 | A | 502 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.04658 | PASS | 1 | 595 | null | null | null | null | P 3 2 1 | 164.757;164.757;110.762;90.000;90.000;120.000 | 0.992748 | 7.832801 | 0.911112 | 435 | 2.304214 | ground_truth_all_current_uniprot_pdb_crossrefs | 2003-04-24 | 2003-07-17 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:12Z | ok | 7,939 | 3,692 | ok | inferred_graph_isomorphism | 23 | 23 | 25 | 1.189098 | 1.595653 | 0 | deposited_author_numbering | 3,692 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 75 | 10 | [{"protein_residue":"ARG97.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ILE99.A","interaction":"Hydrophobic","count":1},{"protein_residue":"LEU366.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE100.A","interaction":"Hydrophobic","count":7},{"protein_residue":"PHE100.A","interaction":"... | 61 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 12 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 25 | 0.952842 | 1.071814 | 0 | 0 | 35 | 1.085514 | 0 | 193 | 1.021365 | 0 | 25 | 35 | 193 | 3 | 3 | 0.005984 | 0 | 0 | null | 0 | 0 | null | 16 | 93.785369 | 52.824877 | 1.775402 | 2.920489 | 0 | 22 | 536 | O | C | 1.55 | 1.7 | 3.25 | 2.920489 | 3.25 | 0.898612 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.008587 | null | null | null | complete | 1.83748 | null |
1.0.0 | 3 | exp:1r9o | experimental | experimental | 1R9O | CYP2C9 | P11712 | cyp2c9_1r9o_flp | null | null | structures/experimental/cyp2c9/1r9o.cif.gz | cdd1efafd85f1ecd2d0311a260005049c7f0812d1da1f10bc4870c80ca9ba780 | ea680bdebcb46d536773738ddf7f9723cfbb388f62b2c1cb0acb36e4e4f58e44 | https://files.rcsb.org/download/1R9O.pdb | mmCIF.gz | PDB | X-ray | 2.00 A | 369,765 | FLP | primary_selected_ligand | FLP | true | FLURBIPROFEN | C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | C15H13FO2 | 244.265 | 0 | 18 | 18 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | FLP | FLP | 4.92 | A | 501 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.095754 | PASS | 1 | 383 | null | null | null | null | H 3 | 91.047;91.047;169.480;90.000;90.000;120.000 | 0.882067 | 8.782741 | 0.812894 | 435 | 2.377767 | ground_truth_all_current_uniprot_pdb_crossrefs | 2003-10-30 | 2004-06-15 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:14Z | ok | 3,972 | 3,650 | ok | inferred_graph_isomorphism | 18 | 18 | 19 | 1.234603 | 1.590228 | 0 | deposited_author_numbering | 3,650 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 10 | 5 | [{"protein_residue":"ARG108.A","interaction":"VdWContact","count":4},{"protein_residue":"ASP293.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU366.A","interaction":"Hydrophobic","count":2},{"protein_residue":"MET240.A","interaction":"VdWContact","count":1},{"protein_residue":"VAL113.A","interaction":"H... | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 19 | 0.989306 | 1.076624 | 0 | 0 | 26 | 1.055269 | 0 | 108 | 1.042133 | 0 | 19 | 26 | 108 | 2 | 2 | 0.03026 | 0 | 0 | null | 0 | 0 | null | 13 | 79.384036 | 35.632516 | 2.227854 | 2.693011 | 0 | 4 | 598 | O | N | 1.55 | 1.6 | 3.15 | 2.693011 | 3.15 | 0.854924 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.007613 | null | null | null | complete | 1.009547 | null |
1.0.0 | 4 | exp:4nz2 | experimental | experimental | 4NZ2 | CYP2C9 | P11712 | cyp2c9_4nz2_2qj | null | null | structures/experimental/cyp2c9/4nz2.cif.gz | e13f2d530ed7072b0a4a79bc520c818032dafd2692d93dc36a82522952f85f61 | 08a78db74c627ce33a3f1ab030c38e97c2fa467b01b8e3c11196939474c711f6 | https://files.rcsb.org/download/4NZ2.pdb | mmCIF.gz | PDB | X-ray | 2.45 A | 1,318,923 | 2QJ | primary_selected_ligand | 2QJ | true | (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide | C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2cccc(Br)c2)cc1Cl)C(F)(F)F | C16H12BrClF3NO4S | 486.693 | 0 | 27 | 27 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 2QJ | 2QJ | 6.22 | A | 504 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.042261 | PASS | 1 | 466 | null | null | null | null | P 3 2 1 | 164.380;164.380;111.590;90.000;90.000;120.000 | 0.73923 | 7.388668 | 0.771304 | 435 | 2.278667 | ground_truth_all_current_uniprot_pdb_crossrefs | 2013-12-11 | 2014-08-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:15Z | ok | 7,922 | 3,716 | ok | inferred_graph_isomorphism | 27 | 27 | 28 | 1.224715 | 1.893703 | 0 | deposited_author_numbering | 3,716 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 7 | 5 | [{"protein_residue":"ASN107.A","interaction":"VdWContact","count":2},{"protein_residue":"GLU300.A","interaction":"Hydrophobic","count":2},{"protein_residue":"GLY296.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE205.A","interaction":"Hydrophobic","count":1},{"protein_residue":"THR301.A","interaction":"... | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 28 | 0.97135 | 1.01207 | 0 | 0 | 44 | 1.038142 | 0 | 279 | 0.944151 | 0 | 28 | 44 | 279 | 2 | 2 | 0.002212 | 0 | 0 | null | 0 | 0 | null | 12 | 87.581341 | 52.284868 | 1.67508 | 2.852891 | 0 | 24 | 616 | F | O | 1.5 | 1.55 | 3.05 | 2.852891 | 3.05 | 0.935374 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002843 | null | null | null | complete | 1.546563 | null |
1.0.0 | 5 | exp:5a5i | experimental | experimental | 5A5I | CYP2C9 | P11712 | cyp2c9_5a5i_xi1 | null | null | structures/experimental/cyp2c9/5a5i.cif.gz | 8b6f82de12668a1075e996c5a9dfb468b21f5e6bd349aaffc37676f635098ce3 | a63ec8a02cb7a341e5eb4e44e5f9df5dbca2ceb22834d587ade2ad52d6160457 | https://files.rcsb.org/download/5A5I.pdb | mmCIF.gz | PDB | X-ray | 2.00 A | 349,677 | XI1 | primary_selected_ligand | XI1 | true | N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide | N#Cc1ccc(OC2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc1Cl | C14H14ClF3N2O3S | 382.791 | 0 | 24 | 24 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | XI1 | XI1 | 4.466 | A | 1,493 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.098353 | PASS | 1 | 470 | null | null | null | null | H 3 | 92.217;92.217;170.414;90.000;90.000;120.000 | 0.853353 | 8.624443 | 0.809566 | 435 | 2.327975 | ground_truth_all_current_uniprot_pdb_crossrefs | 2015-06-18 | 2016-08-24 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:16Z | ok | 3,702 | 3,628 | ok | inferred_graph_isomorphism | 24 | 24 | 25 | 1.144355 | 1.830328 | 0 | deposited_author_numbering | 3,628 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 10 | 5 | [{"protein_residue":"ARG108.A","interaction":"VdWContact","count":5},{"protein_residue":"ASN204.A","interaction":"VdWContact","count":1},{"protein_residue":"GLY296.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU208.A","interaction":"VdWContact","count":1},{"protein_residue":"THR301.A","interaction":"Vd... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | false | 16 | 1 | ["minimum_distance_to_protein"] | true | true | false | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | true | true | true | true | false | true | true | true | 25 | 0.924833 | 1.024339 | 0 | 0 | 37 | 1.055779 | 0 | 214 | 1.001464 | 0 | 25 | 37 | 214 | 1 | 1 | 0.004471 | 5 | 5 | 0.238587 | 0 | 0 | null | 14 | 85.255698 | 36.514536 | 2.334843 | 2.188001 | 2 | 14 | 576 | O | N | 1.55 | 1.6 | 3.15 | 2.188001 | 3.15 | 0.694604 | true | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.022116 | null | null | null | complete | 1.284835 | null |
1.0.0 | 6 | exp:5a5j | experimental | experimental | 5A5J | CYP2C9 | P11712 | cyp2c9_5a5j_6yf | null | null | structures/experimental/cyp2c9/5a5j.cif.gz | 5e29ee53ff8165db0725e9d0c090267622c843c69ed1ef1262d06e75aa9f13f6 | 7d993167665291e0f498b1dc639d9ae54d494e6f0e78c8719d5c01150dc1bdc8 | https://files.rcsb.org/download/5A5J.pdb | mmCIF.gz | PDB | X-ray | 2.90 A | 350,892 | 6YF | primary_selected_ligand | 6YF | true | N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide | COc1cc(NS(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1 | C16H12ClF3N2O5S | 436.795 | 0 | 28 | 28 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 6YF | 6YF | 5.866 | A | 1,494 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.057005 | PASS | 1 | 623 | null | null | null | null | H 3 | 91.290;91.290;169.370;90.000;90.000;120.000 | 0.9372 | 5.938937 | 0.904126 | 435 | 2.281947 | ground_truth_all_current_uniprot_pdb_crossrefs | 2015-06-18 | 2016-08-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:17Z | ok | 3,717 | 3,646 | ok | inferred_graph_isomorphism | 28 | 28 | 29 | 1.156596 | 1.859735 | 0 | deposited_author_numbering | 3,646 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 38 | 9 | [{"protein_residue":"ARG108.A","interaction":"VdWContact","count":8},{"protein_residue":"GLU300.A","interaction":"Hydrophobic","count":7},{"protein_residue":"GLY296.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE205.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU201.A","interaction":"V... | 18 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 19 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 29 | 0.96521 | 1.040796 | 0 | 0 | 43 | 1.065722 | 0 | 306 | 0.93845 | 0 | 29 | 43 | 306 | 2 | 2 | 0.008152 | 0 | 0 | null | 0 | 0 | null | 12 | 109.822538 | 46.078146 | 2.383398 | 2.594802 | 0 | 11 | 593 | F | C | 1.5 | 1.7 | 3.2 | 2.659979 | 3.2 | 0.831243 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.014656 | null | null | null | complete | 1.952744 | null |
1.0.0 | 7 | exp:5k7k | experimental | experimental | 5K7K | CYP2C9 | P11712 | cyp2c9_5k7k_6rj | null | null | structures/experimental/cyp2c9/5k7k.cif.gz | b29f10bbad183beb8ecefa17254aa8a24797f58a5aa880d110661187a241f116 | 3709db36fb5d36107d373dd028756840eb1c373df808a26c30cb53c03317348f | https://files.rcsb.org/download/5K7K.pdb | mmCIF.gz | PDB | X-ray | 2.30 A | 355,104 | 6RJ | primary_selected_ligand | 6RJ | true | 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide | N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1 | C19H12ClN5O3S2 | 457.924 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 6RJ | 6RJ | 2.214 | A | 502 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.088321 | PASS | 1 | 610 | null | null | null | null | H 3 | 91.690;91.690;169.880;90.000;90.000;120.000 | 0.92367 | 3.542411 | 0.838612 | 435 | 2.444062 | ground_truth_all_current_uniprot_pdb_crossrefs | 2016-05-26 | 2017-06-07 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:19Z | ok | 3,756 | 3,646 | ok | inferred_graph_isomorphism | 30 | 30 | 33 | 1.138589 | 1.762302 | 0 | deposited_author_numbering | 3,646 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 29 | 12 | [{"protein_residue":"ALA297.A","interaction":"VdWContact","count":3},{"protein_residue":"ASN204.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLY296.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU201.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU208.A","interaction":"V... | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 33 | 0.944965 | 1.016664 | 0 | 0 | 47 | 1.105528 | 0 | 355 | 0.912554 | 0 | 33 | 47 | 355 | 4 | 4 | 0.01573 | 0 | 0 | null | 0 | 0 | null | 12 | 194.448062 | 117.774097 | 1.651026 | 2.915768 | 0 | 11 | 2,049 | C | C | 1.7 | 1.7 | 3.4 | 2.952562 | 3.4 | 0.868401 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.010466 | null | null | null | complete | 1.500714 | null |
1.0.0 | 8 | exp:5w0c | experimental | experimental | 5W0C | CYP2C9 | P11712 | cyp2c9_5w0c_9w6 | null | null | structures/experimental/cyp2c9/5w0c.cif.gz | e95a27f25e6a22a302a08bddd855a4cc1968fb11a9de159b61856a81edd3c410 | 0be34e30a5812d0be079eab6c8d09c0c6ff826f22a372cdf0ad6d8762fc6e7c9 | https://files.rcsb.org/download/5W0C.pdb | mmCIF.gz | PDB | X-ray | 2.00 A | 365,958 | 9W6 | primary_selected_ligand | 9W6 | true | ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate | CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1 | C15H12N4O4S2 | 376.419 | 0 | 25 | 25 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 9W6 | 9W6 | 6.637 | A | 501 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.019847 | PASS | 1 | 552 | null | null | null | null | H 3 | 91.394;91.394;169.225;90.000;90.000;120.000 | 0.852446 | 6.403499 | 0.905692 | 435 | 2.233985 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-05-30 | 2017-09-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:21Z | ok | 3,995 | 3,710 | ok | inferred_graph_isomorphism | 25 | 25 | 27 | 1.212037 | 1.748876 | 0 | deposited_author_numbering | 3,710 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 17 | 6 | [{"protein_residue":"ARG108.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ARG108.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU102.A","interaction":"Hydrophobic","count":2},{"protein_residue":"LEU102.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU233.A","interaction":"... | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 27 | 0.97097 | 1.029792 | 0 | 0 | 37 | 1.087999 | 0 | 236 | 0.924339 | 0 | 27 | 37 | 236 | 2 | 2 | 0.004888 | 0 | 0 | null | 0 | 0 | null | 12 | 167.104981 | 110.935135 | 1.506331 | 2.845294 | 0 | 15 | 625 | O | N | 1.55 | 1.6 | 3.15 | 2.845294 | 3.15 | 0.903268 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005833 | null | null | null | complete | 1.37159 | null |
1.0.0 | 9 | exp:5x23 | experimental | experimental | 5X23 | CYP2C9 | P11712 | cyp2c9_5x23_lsn | null | null | structures/experimental/cyp2c9/5x23.cif.gz | 8396fe2c955eaacb503051426f826a5e46c2df3c00920d5a918137a5cba5a768 | 60bd33af5b0856452b35c028d5f1aa942953042d102bef67c90432d093bafb69 | https://files.rcsb.org/download/5X23.pdb | mmCIF.gz | PDB | X-ray | 2.00 A | 386,127 | LSN | primary_selected_ligand | LSN | true | [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | C22H23ClN6O | 422.92 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | LSN | LSN | 4.699 | A | 502 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.011592 | PASS | 1 | 661 | null | null | null | null | I 2 2 2 | 74.952;142.273;161.831;90.000;90.000;90.000 | 0.854069 | 6.272876 | 0.712322 | 435 | 2.498639 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-01-30 | 2017-10-25 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:22Z | ok | 3,996 | 3,660 | ok | inferred_graph_isomorphism | 30 | 30 | 33 | 1.311145 | 1.761114 | 0 | deposited_author_numbering | 3,660 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 36 | 9 | [{"protein_residue":"ALA297.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG108.A","interaction":"VdWContact","count":12},{"protein_residue":"ASN204.A","interaction":"Hydrophobic","count":3},{"protein_residue":"ASN204.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP293.A","interaction":"... | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | false | 16 | 1 | ["minimum_distance_to_protein"] | true | true | false | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | true | true | true | true | false | true | true | true | 33 | 0.977066 | 1.127616 | 0 | 0 | 45 | 1.105154 | 0 | 357 | 1.009339 | 0 | 33 | 45 | 357 | 4 | 4 | 0.124645 | 0 | 0 | null | 0 | 0 | null | 23 | 332.015899 | 126.287271 | 2.629053 | 2.148034 | 1 | 10 | 603 | O | N | 1.55 | 1.6 | 3.15 | 2.148034 | 3.15 | 0.681915 | true | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.019084 | null | null | null | complete | 2.451607 | null |
1.0.0 | 10 | exp:5x24 | experimental | experimental | 5X24 | CYP2C9 | P11712 | cyp2c9_5x24_lsn | null | null | structures/experimental/cyp2c9/5x24.cif.gz | 449c816b65cefebb3bb61666c439228bf781f953417896ff1f4c967927067df4 | d0ca3fd55c0c2c43ed503d659959f5feec43ca742ff63badd470682683293b78 | https://files.rcsb.org/download/5X24.pdb | mmCIF.gz | PDB | X-ray | 2.48 A | 364,581 | LSN | primary_selected_ligand | LSN | true | [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | C22H23ClN6O | 422.92 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | LSN | LSN | 7.7 | A | 502 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.026061 | PASS | 1 | 633 | null | null | null | null | I 2 2 2 | 74.858;141.777;160.656;90.000;90.000;90.000 | 0.669814 | 5.865721 | 0.750266 | 435 | 2.269373 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-01-30 | 2017-10-25 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:25Z | ok | 3,819 | 3,654 | ok | inferred_graph_isomorphism | 30 | 30 | 33 | 1.304653 | 1.777224 | 0 | deposited_author_numbering | 3,654 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 23 | 6 | [{"protein_residue":"ARG108.A","interaction":"VdWContact","count":11},{"protein_residue":"ASN204.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ASN204.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU300.A","interaction":"Hydrophobic","count":5},{"protein_residue":"GLU300.A","interaction":... | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | false | 16 | 1 | ["minimum_distance_to_protein"] | true | true | false | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | true | true | true | true | false | true | true | true | 33 | 0.994024 | 1.11431 | 0 | 0 | 45 | 1.109107 | 0 | 357 | 0.986871 | 0 | 33 | 45 | 357 | 4 | 4 | 0.097862 | 0 | 0 | null | 0 | 0 | null | 23 | 326.23292 | 126.287271 | 2.583261 | 2.223907 | 2 | 26 | 602 | N | N | 1.6 | 1.6 | 3.2 | 2.223907 | 3.2 | 0.694971 | true | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.014462 | null | null | null | complete | 1.274091 | null |
1.0.0 | 11 | exp:5xxi | experimental | experimental | 5XXI | CYP2C9 | P11712 | cyp2c9_5xxi_lsn | null | null | structures/experimental/cyp2c9/5xxi.cif.gz | 60c24a61da439a71a3d1db620a8e2ee78069ad7f24540ccd6bcd4b00decf113c | a3a44d8c677c478283cd10f8de2cc51e6c8fa5a461bbc2c36e9bf37b3ba7f141 | https://files.rcsb.org/download/5XXI.pdb | mmCIF.gz | PDB | X-ray | 2.30 A | 376,164 | LSN | primary_selected_ligand | LSN | true | [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | C22H23ClN6O | 422.92 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | LSN | LSN | 4.689 | A | 501 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.98002 | PASS | 1 | 682 | null | null | null | null | I 2 2 2 | 74.571;142.958;161.420;90.000;90.000;90.000 | 0.783358 | 3.124361 | 0.69342 | 435 | 2.428522 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-07-04 | 2017-10-25 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:26Z | ok | 3,892 | 3,655 | ok | inferred_graph_isomorphism | 30 | 30 | 33 | 1.308372 | 1.779689 | 0 | deposited_author_numbering | 3,655 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 33 | 11 | [{"protein_residue":"ALA297.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG108.A","interaction":"VdWContact","count":8},{"protein_residue":"ASN204.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ASN204.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP293.A","interaction":"V... | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 33 | 0.99642 | 1.123639 | 0 | 0 | 45 | 1.108744 | 0 | 357 | 1.020747 | 0 | 33 | 45 | 357 | 4 | 4 | 0.127032 | 0 | 0 | null | 0 | 0 | null | 23 | 328.169497 | 126.287271 | 2.598595 | 2.366504 | 0 | 10 | 610 | O | N | 1.55 | 1.6 | 3.15 | 2.366504 | 3.15 | 0.751271 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.013358 | null | null | null | complete | 1.232713 | null |
1.0.0 | 12 | exp:6vlt | experimental | experimental | 6VLT | CYP2C9 | P11712 | cyp2c9_6vlt_lsn | null | null | structures/experimental/cyp2c9/6vlt.cif.gz | 643e04c6446d8cf916bb8d0e1f72422d92c7975992e328613a8630024ccc9456 | 94ed500350d73f71db335bde9b10d81199ac36561b33945a02a19a4e0f31d745 | https://files.rcsb.org/download/6VLT.pdb | mmCIF.gz | PDB | X-ray | 3.12 A | 2,621,322 | LSN | primary_selected_ligand | LSN | true | [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | C22H23ClN6O | 422.92 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | LSN;CM5 | LSN;CM5 | 3.506 | A | 502 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.324337 | PASS | 1 | 617 | null | null | null | null | P 31 | 238.100;238.100;109.851;90.000;90.000;120.000 | 0.277167 | 8.494695 | 0.439997 | 435 | 2.236492 | ground_truth_all_current_uniprot_pdb_crossrefs | 2020-01-25 | 2020-09-30 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:27Z | ok | 29,782 | 3,615 | ok | inferred_graph_isomorphism | 30 | 30 | 33 | 1.310301 | 1.711772 | 0 | deposited_author_numbering | 3,615 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 29 | 9 | [{"protein_residue":"ARG108.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ARG108.A","interaction":"VdWContact","count":3},{"protein_residue":"ASN204.A","interaction":"VdWContact","count":3},{"protein_residue":"GLU300.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE205.A","interaction":"V... | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 33 | 0.98345 | 1.015628 | 0 | 0 | 45 | 1.021282 | 0 | 357 | 0.99099 | 0 | 33 | 45 | 357 | 4 | 4 | 0.000362 | 0 | 0 | null | 0 | 0 | null | 23 | 143.667753 | 126.287271 | 1.137627 | 2.690617 | 0 | 7 | 1,642 | Cl | C | 1.8 | 1.7 | 3.5 | 2.874124 | 3.5 | 0.821178 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.01132 | null | null | null | complete | 1.612758 | null |
1.0.0 | 13 | exp:7rl2 | experimental | experimental | 7RL2 | CYP2C9 | P11712 | cyp2c9_7rl2_lsn | null | null | structures/experimental/cyp2c9/7rl2.cif.gz | 031d7eb9094a0923d33f5b4c2df54953799289d70d361564985b98102c308fb4 | ecd985a97f59ead826c2721444674df10d68589b110d65762855f275cd1a294e | https://files.rcsb.org/download/7RL2.pdb | mmCIF.gz | PDB | X-ray | 2.23 A | 362,637 | LSN | primary_selected_ligand | LSN | true | [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | C22H23ClN6O | 422.92 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | LSN | LSN | 5.001 | A | 502 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.000255 | PASS | 1 | 704 | null | null | null | null | I 2 2 2 | 75.000;143.211;163.821;90.000;90.000;90.000 | 0.683857 | 4.189486 | 0.796453 | 435 | 2.225805 | ground_truth_all_current_uniprot_pdb_crossrefs | 2021-07-23 | 2021-10-06 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | outside_training_window__post_cutoff | true | high | 2021-09-30 | outside_training_window__post_cutoff | true | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:29Z | ok | 3,858 | 3,624 | ok | inferred_graph_isomorphism | 30 | 30 | 33 | 1.308909 | 1.779162 | 0 | deposited_author_numbering | 3,624 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 30 | 12 | [{"protein_residue":"ALA297.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG108.A","interaction":"VdWContact","count":6},{"protein_residue":"ASN204.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ASN204.A","interaction":"VdWContact","count":2},{"protein_residue":"ASP293.A","interaction":"H... | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 33 | 0.996195 | 1.123809 | 0 | 0 | 45 | 1.10858 | 0 | 357 | 1.020791 | 0 | 33 | 45 | 357 | 4 | 4 | 0.126952 | 0 | 0 | null | 0 | 0 | null | 23 | 328.171145 | 126.287271 | 2.598608 | 2.412054 | 0 | 10 | 611 | O | N | 1.55 | 1.6 | 3.15 | 2.412054 | 3.15 | 0.765731 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.01168 | null | null | null | complete | 1.787119 | null |
1.0.0 | 14 | exp:8vx0 | experimental | experimental | 8VX0 | CYP2C9 | P11712 | cyp2c9_8vx0_lsn | null | null | structures/experimental/cyp2c9/8vx0.cif.gz | 311703d1100f1b61ad0607beadd9d2a365636b70d2d4b5e49cf4489908ffa540 | 0028c175137e15f34d37f3539b67428feb035a91dabb5b992a81caedfd8787db | https://files.rcsb.org/download/8VX0.pdb | mmCIF.gz | PDB | X-ray | 3.05 A | 363,933 | LSN | primary_selected_ligand | LSN | true | [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | C22H23ClN6O | 422.92 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | LSN | LSN | 4.848 | A | 501 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.034061 | PASS | 1 | 688 | null | null | null | null | I 2 2 2 | 75.209;141.659;161.879;90.000;90.000;90.000 | 0.756245 | 6.657264 | 0.830083 | 435 | 2.266264 | ground_truth_all_current_uniprot_pdb_crossrefs | 2024-02-02 | 2024-06-12 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | outside_training_window__post_cutoff | true | high | 2021-09-30 | outside_training_window__post_cutoff | true | high | 2021-09-30 | outside_training_window__post_cutoff | true | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:31Z | ok | 3,903 | 3,691 | ok | inferred_graph_isomorphism | 30 | 30 | 33 | 1.297927 | 1.775288 | 0 | deposited_author_numbering | 3,691 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 16 | 9 | [{"protein_residue":"ALA297.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG108.A","interaction":"VdWContact","count":2},{"protein_residue":"ASN204.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ASN204.A","interaction":"VdWContact","count":2},{"protein_residue":"ASP293.A","interaction":"V... | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 33 | 0.981297 | 1.109222 | 0 | 0 | 45 | 1.111513 | 0 | 357 | 0.981572 | 0 | 33 | 45 | 357 | 4 | 4 | 0.159274 | 0 | 0 | null | 0 | 0 | null | 23 | 360.367176 | 126.287271 | 2.853551 | 2.972358 | 0 | 5 | 1,394 | N | N | 1.6 | 1.6 | 3.2 | 2.972358 | 3.2 | 0.928862 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003836 | null | null | null | complete | 1.690398 | null |
1.0.0 | 15 | exp:8vz7 | experimental | experimental | 8VZ7 | CYP2C9 | P11712 | cyp2c9_8vz7_lsn | null | null | structures/experimental/cyp2c9/8vz7.cif.gz | 8d20f22a62214a68733f3814b23376a1c6f1f813160ba8b5fdeed353e44eaf89 | 6d155d6b1883657e978592827d69503dc691d0af4e8492597f366fe4bfc132a4 | https://files.rcsb.org/download/8VZ7.pdb | mmCIF.gz | PDB | X-ray | 2.53 A | 369,117 | LSN | primary_selected_ligand | LSN | true | [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | C22H23ClN6O | 422.92 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | LSN | LSN | 4.979 | A | 502 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.990015 | PASS | 1 | 680 | null | null | null | null | I 2 2 2 | 74.890;142.170;163.070;90.000;90.000;90.000 | 0.714586 | 5.466195 | 0.801501 | 435 | 2.249311 | ground_truth_all_current_uniprot_pdb_crossrefs | 2024-02-11 | 2024-06-12 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | outside_training_window__post_cutoff | true | high | 2021-09-30 | outside_training_window__post_cutoff | true | high | 2021-09-30 | outside_training_window__post_cutoff | true | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:32Z | ok | 3,963 | 3,676 | ok | inferred_graph_isomorphism | 30 | 30 | 33 | 1.279433 | 1.752302 | 0 | deposited_author_numbering | 3,676 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 20 | 11 | [{"protein_residue":"ALA297.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG108.A","interaction":"VdWContact","count":4},{"protein_residue":"ASN204.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ASN204.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP293.A","interaction":"H... | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 33 | 0.974809 | 1.089738 | 0 | 0 | 45 | 1.096482 | 0 | 357 | 1.005551 | 0 | 33 | 45 | 357 | 4 | 4 | 0.094453 | 0 | 0 | null | 0 | 0 | null | 23 | 267.526477 | 126.287271 | 2.118396 | 2.827526 | 0 | 24 | 610 | N | N | 1.6 | 1.6 | 3.2 | 2.827526 | 3.2 | 0.883602 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005724 | null | null | null | complete | 1.853696 | null |
1.0.0 | 16 | exp:2f9q | experimental | experimental | 2F9Q | CYP2D6 | P10635 | cyp2d6_2f9q_apo | null | null | structures/experimental/cyp2d6/2f9q.cif.gz | d841678d18f2af35c9e87517b13a5f9e933c3cbed4c028fc41c0990aef98d15d | 4185f68c874f761e999a68bf04337117b958cd72bd66085d31c51a3cfa9eaf5c | https://files.rcsb.org/download/2F9Q.pdb | mmCIF.gz | PDB | X-ray | 3.00 A | 1,281,663 | null | none | null | true | null | null | null | null | null | null | 0 | null | null | heme_only_no_eligible_ligand | none | null | null | null | null | null | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.884588 | NOT_APPLICABLE_NO_SELECTED_LIGAND | null | null | null | null | null | null | P 21 21 2 | 145.066;155.495;95.801;90.000;90.000;90.000 | 0.557057 | 6.76238 | 0.497535 | 443 | 2.431261 | ground_truth_all_current_uniprot_pdb_crossrefs | 2005-12-06 | 2005-12-20 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:34Z | not_applicable_no_selected_ligand | null | null | not_applicable_no_selected_ligand | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | null | null | [] | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | null | 16 | null | [] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | 0.000028 | null |
1.0.0 | 17 | exp:3qm4 | experimental | experimental | 3QM4 | CYP2D6 | P10635 | cyp2d6_3qm4_pn0 | null | null | structures/experimental/cyp2d6/3qm4.cif.gz | ae7faf9783c39620628f5725d0221c5dd63720187d734c1c828f74b0219fa6b5 | 4c96efa428ccf4facb41fff8ff046d41708944dfd68faae7ff93669df65c637b | https://files.rcsb.org/download/3QM4.pdb | mmCIF.gz | PDB | X-ray | 2.85 A | 668,007 | PN0 | primary_selected_ligand | PN0 | true | Prinomastat | CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO | C18H21N3O5S2 | 423.516 | 0 | 28 | 28 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | PN0 | PN0 | 2.205 | A | 503 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.184069 | PASS | 1 | 593 | null | null | null | null | C 1 2 1 | 194.540;55.070;145.870;90.000;134.970;90.000 | 0.555451 | 1.077216 | 0.563498 | 443 | 2.339524 | ground_truth_all_current_uniprot_pdb_crossrefs | 2011-02-03 | 2012-02-15 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:34Z | ok | 7,445 | 3,677 | ok | inferred_graph_isomorphism | 28 | 28 | 30 | 1.246623 | 1.811202 | 0 | deposited_author_numbering | 3,677 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 32 | 10 | [{"protein_residue":"ALA300.A","interaction":"VdWContact","count":5},{"protein_residue":"ASP301.A","interaction":"HBDonor","count":1},{"protein_residue":"ASP301.A","interaction":"VdWContact","count":1},{"protein_residue":"GLN244.A","interaction":"VdWContact","count":4},{"protein_residue":"GLU216.A","interaction":"Hydro... | 13 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 17 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 30 | 0.959005 | 1.054467 | 0 | 0 | 44 | 1.083454 | 0 | 304 | 0.99576 | 0 | 30 | 44 | 304 | 2 | 2 | 0.001546 | 1 | 1 | 0.32585 | 0 | 0 | null | 21 | 106.489303 | 68.66645 | 1.55082 | 3.019158 | 0 | 5 | 1,660 | C | N | 1.7 | 1.6 | 3.3 | 3.019158 | 3.3 | 0.914897 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005611 | null | null | null | complete | 1.46595 | null |
1.0.0 | 18 | exp:3tbg | experimental | experimental | 3TBG | CYP2D6 | P10635 | cyp2d6_3tbg_rtz | null | null | structures/experimental/cyp2d6/3tbg.cif.gz | 0c903d706b4f5e62f74d75c1ae3c41a7c3ff5c19c53eed890b06accd57485fe1 | 7f457b061a63deb42f06ff67fe852595842f827ecbd0cfe06913bdb6daef45e7 | https://files.rcsb.org/download/3TBG.pdb | mmCIF.gz | PDB | X-ray | 2.10 A | 1,383,966 | RTZ | primary_selected_ligand | RTZ | true | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine | CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2 | C21H26N2S2 | 370.587 | 0 | 25 | 25 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | RTZ | RTZ | 8.111 | A | 1 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.941497 | PASS | 1 | 633 | null | null | null | null | P 21 21 21 | 57.190;191.960;249.480;90.000;90.000;90.000 | 0.287025 | 4.331197 | 0.292597 | 443 | 2.388241 | ground_truth_all_current_uniprot_pdb_crossrefs | 2011-08-05 | 2012-08-08 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:36Z | ok | 15,538 | 3,690 | ok | inferred_graph_isomorphism | 25 | 25 | 28 | 1.41201 | 1.822705 | 0 | deposited_author_numbering | 3,690 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 36 | 11 | [{"protein_residue":"ALA209.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP301.A","interaction":"VdWContact","count":1},{"protein_residue":"GLN244.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLU216.A","interaction":"Hydrophobic","count":2},{"protein_residue":"GLU216.A","interaction":"... | 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 28 | 0.966726 | 1.041385 | 0 | 0 | 39 | 1.081073 | 0 | 233 | 0.984751 | 0 | 28 | 39 | 233 | 2 | 2 | 0.001934 | 5 | 5 | 0.260475 | 0 | 0 | null | 26 | 99.412139 | 72.565923 | 1.369956 | 2.580495 | 0 | 16 | 2,131 | N | O | 1.6 | 1.55 | 3.15 | 2.580495 | 3.15 | 0.819205 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.007849 | null | null | null | complete | 2.806287 | null |
1.0.0 | 19 | exp:3tda | experimental | experimental | 3TDA | CYP2D6 | P10635 | cyp2d6_3tda_pn0 | null | null | structures/experimental/cyp2d6/3tda.cif.gz | 1a9deae87c59de0208395035bb8bc53f2b2471176111ec403179dbcb519a9bdc | d9e4071cf24dedd1c881b97a374e8d413437f3ae4ea82cef05263c84beb68fda | https://files.rcsb.org/download/3TDA.pdb | mmCIF.gz | PDB | X-ray | 2.67 A | 1,330,506 | PN0 | primary_selected_ligand | PN0 | true | Prinomastat | CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO | C18H21N3O5S2 | 423.516 | 0 | 28 | 28 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | PN0 | PN0 | 2.194 | A | 503 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.153191 | PASS | 1 | 602 | null | null | null | null | P 21 21 21 | 57.050;192.740;247.460;90.000;90.000;90.000 | 0.758348 | 6.029486 | 0.794851 | 443 | 2.319129 | ground_truth_all_current_uniprot_pdb_crossrefs | 2011-08-10 | 2012-08-15 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:39Z | ok | 15,106 | 3,690 | ok | inferred_graph_isomorphism | 28 | 28 | 30 | 1.241917 | 1.806607 | 0 | deposited_author_numbering | 3,690 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 29 | 7 | [{"protein_residue":"ALA300.A","interaction":"VdWContact","count":3},{"protein_residue":"ASP301.A","interaction":"HBDonor","count":1},{"protein_residue":"ASP301.A","interaction":"VdWContact","count":3},{"protein_residue":"GLN244.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE112.A","interaction":"Hydro... | 16 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 30 | 0.956658 | 1.036873 | 0 | 0 | 44 | 1.088512 | 0 | 304 | 0.981458 | 0 | 30 | 44 | 304 | 2 | 2 | 0.003038 | 1 | 1 | 0.308967 | 0 | 0 | null | 21 | 114.473232 | 68.66645 | 1.667091 | 2.857032 | 0 | 27 | 2,130 | O | O | 1.55 | 1.55 | 3.1 | 2.857032 | 3.1 | 0.921623 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005051 | null | null | null | complete | 0.692784 | null |
1.0.0 | 20 | exp:4wnt | experimental | experimental | 4WNT | CYP2D6 | P10635 | cyp2d6_4wnt_ajn | null | null | structures/experimental/cyp2d6/4wnt.cif.gz | e79714e6fd960f3e77db8dd3c6e9bebb29b3202f6fffb1431ab3559ea437e4a6 | f554e1d50cd5e479aaac3ef86f2140f438000eb1378c6ecd202013ca5efd7390 | https://files.rcsb.org/download/4WNT.pdb | mmCIF.gz | PDB | X-ray | 2.60 A | 1,255,338 | AJN | primary_selected_ligand | AJN | true | Ajmalicine | COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 | C21H24N2O3 | 352.434 | 0 | 26 | 26 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | AJN | AJN | 6.036 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.194852 | PASS | 1 | 717 | null | null | null | null | P 21 21 2 | 57.310;126.810;191.730;90.000;90.000;90.000 | 0.504362 | 6.887309 | 0.402435 | 443 | 2.248801 | ground_truth_all_current_uniprot_pdb_crossrefs | 2014-10-14 | 2015-01-14 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:09Z | ok | 7,426 | 3,618 | ok | inferred_graph_isomorphism | 26 | 26 | 30 | 1.210807 | 1.541774 | 0 | deposited_author_numbering | 3,618 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 51 | 9 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP301.A","interaction":"VdWContact","count":2},{"protein_residue":"GLN244.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLN244.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU216.A","interaction":"V... | 36 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 13 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 30 | 0.970238 | 1.038915 | 0 | 0 | 45 | 1.028405 | 0 | 250 | 0.986153 | 0 | 30 | 45 | 250 | 1 | 1 | 0.005131 | 0 | 0 | null | 0 | 0 | null | 24 | 129.374179 | 100.653704 | 1.285339 | 2.702236 | 0 | 16 | 2,084 | N | O | 1.6 | 1.55 | 3.15 | 2.702236 | 3.15 | 0.857853 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.007411 | null | null | null | complete | 3.044606 | null |
1.0.0 | 21 | exp:4wnu | experimental | experimental | 4WNU | CYP2D6 | P10635 | cyp2d6_4wnu_qdn | null | null | structures/experimental/cyp2d6/4wnu.cif.gz | 11c4a5b4dd1d8b21c867a2b335aaf38bd7ef16845ac6e1ee5b9c864dba93a1d1 | dbeb61cbf422118dedaae1204bcda6d406ecb3088faee9928ef3d85157143cbd | https://files.rcsb.org/download/4WNU.pdb | mmCIF.gz | PDB | X-ray | 2.26 A | 2,551,419 | QDN | primary_selected_ligand | QDN | true | Quinidine | C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | C20H24N2O2 | 324.424 | 0 | 24 | 24 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QDN | QDN | 7.911 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.918901 | PASS | 1 | 605 | null | null | null | null | P 21 21 21 | 57.340;192.114;250.749;90.000;90.000;90.000 | 0.474212 | 4.197984 | 0.590407 | 443 | 2.220528 | ground_truth_all_current_uniprot_pdb_crossrefs | 2014-10-14 | 2015-01-14 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:12Z | ok | 15,307 | 3,553 | ok | inferred_graph_isomorphism | 24 | 24 | 27 | 1.322224 | 1.542993 | 0 | deposited_author_numbering | 3,553 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 50 | 8 | [{"protein_residue":"ALA209.A","interaction":"VdWContact","count":1},{"protein_residue":"GLN244.A","interaction":"Hydrophobic","count":9},{"protein_residue":"GLU216.A","interaction":"HBDonor","count":1},{"protein_residue":"GLU216.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLU216.A","interaction":"VdW... | 33 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 27 | 0.990376 | 1.0257 | 0 | 0 | 39 | 1.033701 | 0 | 210 | 0.99884 | 0 | 27 | 39 | 210 | 2 | 2 | 0.022107 | 0 | 0 | null | 0 | 0 | null | 24 | 91.022443 | 75.875383 | 1.199631 | 2.763594 | 0 | 11 | 1,320 | O | O | 1.55 | 1.55 | 3.1 | 2.763594 | 3.1 | 0.891482 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005386 | null | null | null | complete | 2.200601 | null |
1.0.0 | 22 | exp:4wnv | experimental | experimental | 4WNV | CYP2D6 | P10635 | cyp2d6_4wnv_qi9 | null | null | structures/experimental/cyp2d6/4wnv.cif.gz | 026adcac9275bc5201fb3f8480870a9f8a9a3f6d8196064a72853338de73333a | a400079a67752e56c1e53f159587fdec9166d8955e1078c1ee988442a612ec2e | https://files.rcsb.org/download/4WNV.pdb | mmCIF.gz | PDB | X-ray | 2.35 A | 2,548,746 | QI9 | primary_selected_ligand | QI9 | true | Quinine | C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | C20H24N2O2 | 324.424 | 0 | 24 | 24 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QI9 | QI9 | 6.382 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.955006 | PASS | 1 | 481 | null | null | null | null | P 21 21 21 | 57.569;192.699;249.588;90.000;90.000;90.000 | 0.249984 | 4.818796 | 0.475444 | 443 | 2.139967 | ground_truth_all_current_uniprot_pdb_crossrefs | 2014-10-14 | 2015-01-14 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:14Z | ok | 15,064 | 3,665 | ok | inferred_graph_isomorphism | 24 | 24 | 27 | 1.315951 | 1.544077 | 0 | deposited_author_numbering | 3,665 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 28 | 6 | [{"protein_residue":"GLU216.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLU216.A","interaction":"VdWContact","count":3},{"protein_residue":"LEU121.A","interaction":"Hydrophobic","count":2},{"protein_residue":"LEU121.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE120.A","interaction":"... | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 27 | 0.990817 | 1.030281 | 0 | 0 | 39 | 1.033785 | 0 | 210 | 0.961714 | 0 | 27 | 39 | 210 | 2 | 2 | 0.007411 | 0 | 0 | null | 0 | 0 | null | 24 | 114.792385 | 76.769066 | 1.495295 | 2.916512 | 0 | 4 | 1,432 | N | O | 1.6 | 1.55 | 3.15 | 2.916512 | 3.15 | 0.925877 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005744 | null | null | null | complete | 1.628775 | null |
1.0.0 | 23 | exp:4wnw | experimental | experimental | 4WNW | CYP2D6 | P10635 | cyp2d6_4wnw_rtz | null | null | structures/experimental/cyp2d6/4wnw.cif.gz | 5b4607927d8d3448b471870a7046118666f699e5b0806d743e080919fcd1aeb8 | fa5f56e818e42463d31b13689a1a2d3e32076de002a2c2520a4d6e028c3391e6 | https://files.rcsb.org/download/4WNW.pdb | mmCIF.gz | PDB | X-ray | 3.30 A | 669,870 | RTZ | primary_selected_ligand | RTZ | true | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine | CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2 | C21H26N2S2 | 370.587 | 0 | 25 | 50 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | RTZ | RTZ | 4.811 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.170382 | PASS | 1 | 590 | null | null | null | null | C 1 2 1 | 194.190;55.349;145.223;90.000;134.190;90.000 | 0.552658 | 4.98847 | 0.712551 | 443 | 2.229753 | ground_truth_all_current_uniprot_pdb_crossrefs | 2014-10-14 | 2015-01-14 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:16Z | ok | 7,375 | 3,652 | ok | inferred_graph_isomorphism | 25 | 25 | 28 | 1.376106 | 1.793611 | 0 | deposited_author_numbering | 3,652 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 35 | 7 | [{"protein_residue":"ASP301.A","interaction":"VdWContact","count":2},{"protein_residue":"GLN244.A","interaction":"Hydrophobic","count":3},{"protein_residue":"GLN244.A","interaction":"VdWContact","count":3},{"protein_residue":"LEU213.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE120.A","interaction":"... | 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 28 | 0.989781 | 1.01399 | 0 | 0 | 39 | 1.048705 | 0 | 233 | 0.954635 | 0 | 28 | 39 | 233 | 2 | 2 | 0.004664 | 5 | 5 | 0.233506 | 0 | 0 | null | 26 | 105.849744 | 72.565923 | 1.45867 | 3.024014 | 0 | 16 | 2,093 | N | O | 1.6 | 1.55 | 3.15 | 3.024014 | 3.15 | 0.960005 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005021 | null | null | null | complete | 1.598388 | null |
1.0.0 | 24 | exp:4xry | experimental | experimental | 4XRY | CYP2D6 | P10635 | cyp2d6_4xry_si5 | null | null | structures/experimental/cyp2d6/4xry.cif.gz | eae7bdf3089415617570f07f77b5575f9191da2a5fffbce29f030032467cc6cf | 266ae88c59afea00a182d3a2f9da645ee75b444e181039462b61fc40c1d05d19 | https://files.rcsb.org/download/4XRY.pdb | mmCIF.gz | PDB | X-ray | 2.50 A | 1,322,244 | SI5 | primary_selected_ligand | SI5 | true | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1 | C17H18F2N4OS | 364.421 | 0 | 25 | 25 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | SI5 | SI5 | 4.182 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.041342 | PASS | 1 | 594 | null | null | null | null | P 21 21 21 | 57.064;192.341;247.304;90.000;90.000;90.000 | 0.441234 | 5.54333 | 0.5833 | 443 | 2.21147 | ground_truth_all_current_uniprot_pdb_crossrefs | 2015-01-21 | 2015-05-20 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:18Z | ok | 14,847 | 3,662 | ok | inferred_graph_isomorphism | 25 | 25 | 28 | 1.307049 | 1.807357 | 0 | deposited_author_numbering | 3,662 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 24 | 7 | [{"protein_residue":"ALA209.A","interaction":"VdWContact","count":1},{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"GLN244.A","interaction":"VdWContact","count":3},{"protein_residue":"GLU216.A","interaction":"HBDonor","count":1},{"protein_residue":"GLU216.A","interaction":"VdWCo... | 8 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 15 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 28 | 0.946696 | 1.042296 | 0 | 0 | 42 | 1.048906 | 0 | 230 | 0.999701 | 0 | 28 | 42 | 230 | 2 | 2 | 0.003226 | 0 | 0 | null | 0 | 0 | null | 18 | 122.984927 | 97.743429 | 1.258242 | 2.415461 | 0 | 10 | 1,429 | N | O | 1.6 | 1.55 | 3.15 | 2.415461 | 3.15 | 0.766813 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.010798 | null | null | null | complete | 2.127477 | null |
1.0.0 | 25 | exp:4xrz | experimental | experimental | 4XRZ | CYP2D6 | P10635 | cyp2d6_4xrz_si6 | null | null | structures/experimental/cyp2d6/4xrz.cif.gz | a6da8d8a33ed065b5e2dad35df383f0b108acfda213aa3599568a6b3c06bac85 | 449ad582fa34f672b134a5fb979adc6e1e0c9bf07f37ca64e8a20b23e0e0643c | https://files.rcsb.org/download/4XRZ.pdb | mmCIF.gz | PDB | X-ray | 2.40 A | 1,345,491 | SI6 | primary_selected_ligand | SI6 | true | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn[nH]c3)C[C@H]2CS1 | C16H16F2N4OS | 350.394 | 0 | 24 | 24 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | SI6 | SI6 | 1.986 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.189769 | PASS | 1 | 549 | null | null | null | null | P 21 21 21 | 57.543;192.480;244.883;90.000;90.000;90.000 | 0.614324 | 6.669315 | 0.616461 | 443 | 2.257573 | ground_truth_all_current_uniprot_pdb_crossrefs | 2015-01-21 | 2015-05-20 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:20Z | ok | 15,092 | 3,618 | ok | inferred_graph_isomorphism | 24 | 24 | 27 | 1.301865 | 1.805127 | 0 | deposited_author_numbering | 3,618 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 25 | 8 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ASP301.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLN244.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLU216.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLU216.A","interaction":... | 14 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 27 | 0.974416 | 1.032781 | 0 | 0 | 40 | 1.047143 | 0 | 209 | 0.984486 | 0 | 27 | 40 | 209 | 2 | 2 | 0.006407 | 0 | 0 | null | 0 | 0 | null | 16 | 112.526689 | 95.112265 | 1.183093 | 3.033404 | 0 | 8 | 1,349 | F | C | 1.5 | 1.7 | 3.2 | 3.050761 | 3.2 | 0.953363 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005285 | null | null | null | complete | 1.839839 | null |
1.0.0 | 26 | exp:5tft | experimental | experimental | 5TFT | CYP2D6 | P10635 | cyp2d6_5tft_p6u | null | null | structures/experimental/cyp2d6/5tft.cif.gz | 58b09eb6aab59c7d940f4329f81acb475376fd29881afb620ba98b17290a6186 | ce4199aca26346ac17ba5fbc0edb6eb0b42c29fd77156601b8c7d270f598b641 | https://files.rcsb.org/download/5TFT.pdb | mmCIF.gz | PDB | X-ray | 2.71 A | 1,302,966 | P6U | primary_selected_ligand | P6U | true | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine | C[C@@]1(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=N1 | C16H18F5N3S | 379.398 | 0 | 25 | 25 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | P6U | P6U | 7.71 | A | 604 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.97622 | PASS | 1 | 558 | null | null | null | null | P 21 21 21 | 57.474;192.563;247.901;90.000;90.000;90.000 | 0.465442 | 6.220576 | 0.538648 | 443 | 2.271861 | ground_truth_all_current_uniprot_pdb_crossrefs | 2016-09-26 | 2017-01-11 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:22Z | ok | 14,779 | 3,690 | ok | inferred_graph_isomorphism | 25 | 25 | 27 | 1.264662 | 1.796232 | 0 | deposited_author_numbering | 3,690 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 19 | 8 | [{"protein_residue":"ALA209.A","interaction":"VdWContact","count":1},{"protein_residue":"GLN244.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU216.A","interaction":"HBDonor","count":1},{"protein_residue":"GLU216.A","interaction":"VdWContact","count":3},{"protein_residue":"LEU213.A","interaction":"Hydro... | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 27 | 0.946938 | 1.020846 | 0 | 0 | 40 | 1.063203 | 0 | 233 | 0.999329 | 0 | 27 | 40 | 233 | 1 | 1 | 0.006019 | 1 | 1 | 0.365986 | 0 | 0 | null | 18 | 364.009165 | 322.303231 | 1.1294 | 2.952537 | 0 | 24 | 1,456 | N | O | 1.6 | 1.55 | 3.15 | 3.008038 | 3.15 | 0.954933 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006021 | null | null | null | complete | 2.929664 | null |
1.0.0 | 27 | exp:5tfu | experimental | experimental | 5TFU | CYP2D6 | P10635 | cyp2d6_5tfu_p6m | null | null | structures/experimental/cyp2d6/5tfu.cif.gz | 43a1f8e1f376cf1d777bb04ca8dabead0e277c57bb4e1b3bed53e1a802f920fd | f44b092317c957d1ed44ea57409e243bb1376af15a6e9ea90b0aa339ed2a5432 | https://files.rcsb.org/download/5TFU.pdb | mmCIF.gz | PDB | X-ray | 2.75 A | 1,298,511 | P6M | primary_selected_ligand | P6M | true | (4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine | C[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1 | C17H20F5N3S | 393.425 | 0 | 26 | 26 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | P6M | P6M | 7.315 | A | 604 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.996417 | PASS | 1 | 632 | null | null | null | null | P 21 21 21 | 57.105;191.756;246.838;90.000;90.000;90.000 | 0.471477 | 6.326656 | 0.548696 | 443 | 2.289813 | ground_truth_all_current_uniprot_pdb_crossrefs | 2016-09-26 | 2017-01-11 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:25Z | ok | 14,697 | 3,567 | ok | inferred_graph_isomorphism | 26 | 26 | 28 | 1.262056 | 1.826852 | 0 | deposited_author_numbering | 3,567 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 18 | 7 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"GLN244.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLN244.A","interaction":"VdWContact","count":3},{"protein_residue":"GLU216.A","interaction":"HBDonor","count":1},{"protein_residue":"GLU216.A","interaction":"VdWC... | 7 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 28 | 0.946376 | 1.020003 | 0 | 0 | 42 | 1.06392 | 0 | 255 | 1.000741 | 0 | 28 | 42 | 255 | 1 | 1 | 0.003254 | 1 | 1 | 0.390252 | 0 | 0 | null | 20 | 363.998538 | 324.493244 | 1.121745 | 3.10082 | 0 | 25 | 565 | S | C | 1.8 | 1.7 | 3.5 | 3.408887 | 3.5 | 0.973968 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005286 | null | null | null | complete | 1.638294 | null |
1.0.0 | 28 | exp:6csb | experimental | experimental | 6CSB | CYP2D6 | P10635 | cyp2d6_6csb_rtz | null | null | structures/experimental/cyp2d6/6csb.cif.gz | 1b625bda6836d8230fab83d8ce64e6c2acfc7a06746e334bbcd4ff1a6a04f0e1 | b5a4cc929b3e8a6ade0ee6e60bcce549cacfd4e0971712950136298896cc76a7 | https://files.rcsb.org/download/6CSB.pdb | mmCIF.gz | PDB | X-ray | 2.39 A | 1,359,990 | RTZ | primary_target_role_curated | RTZ | true | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine | CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2 | C21H26N2S2 | 370.587 | 0 | 25 | 10 | true | chemistry_pass | role_curated_primary_ligand | manual target-role curation: complete RTZ chain A residue 602; automated 2CV choice is a partial HEGA-10 detergent fragment | 2CV;RTZ | 2CV;RTZ | 8.503423 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.926118 | NOT_CALCULATED_ROLE_CURATED_TARGET_CHANGED | null | null | prior truth self-score used automated 2CV additive selection | null | null | null | P 21 21 21 | 57.738;191.999;250.460;90.000;90.000;90.000 | 0.294011 | 5.189513 | 0.365231 | 443 | 2.350499 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-03-20 | 2019-03-27 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:26Z | ok | 14,978 | 3,516 | ok | inferred_graph_isomorphism | 25 | 25 | 28 | 1.377862 | 1.790265 | 0 | deposited_author_numbering | 3,516 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 26 | 8 | [{"protein_residue":"ALA209.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP301.A","interaction":"VdWContact","count":4},{"protein_residue":"GLN244.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLU216.A","interaction":"Hydrophobic","count":4},{"protein_residue":"LEU213.A","interaction":"... | 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 28 | 0.989359 | 1.016779 | 0 | 0 | 39 | 1.073965 | 0 | 233 | 0.947183 | 0 | 28 | 39 | 233 | 2 | 2 | 0.01955 | 5 | 5 | 0.242992 | 0 | 0 | null | 26 | 100.960418 | 72.565923 | 1.391292 | 2.742074 | 0 | 16 | 1,960 | N | O | 1.6 | 1.55 | 3.15 | 2.742074 | 3.15 | 0.8705 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005323 | null | null | null | complete | 1.41825 | null |
1.0.0 | 29 | exp:6csd | experimental | experimental | 6CSD | CYP2D6 | P10635 | cyp2d6_6csd_pn0 | null | null | structures/experimental/cyp2d6/6csd.cif.gz | 2585b91aae6e8020dc58a8c7831234c71f83f0de96bdf7486ab4355dcd5f8ba9 | df83a1ae26fcf8fc4ff644d49547d61d27748490bbd2411763a607373be8342a | https://files.rcsb.org/download/6CSD.pdb | mmCIF.gz | PDB | X-ray | 2.39 A | 708,912 | PN0 | primary_selected_ligand | PN0 | true | Prinomastat | CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO | C18H21N3O5S2 | 423.516 | 0 | 28 | 28 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | PN0;CPS | PN0;CPS | 2.23 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 2.16362 | PASS | 1 | 645 | null | null | null | null | P 21 21 2 | 57.472;126.527;192.258;90.000;90.000;90.000 | 0.689783 | 4.791448 | 0.616138 | 443 | 2.359159 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-03-20 | 2019-03-27 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:28Z | ok | 7,678 | 3,548 | ok | inferred_graph_isomorphism | 28 | 28 | 30 | 1.230936 | 1.845924 | 0 | deposited_author_numbering | 3,548 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 36 | 8 | [{"protein_residue":"ALA300.A","interaction":"VdWContact","count":1},{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP301.A","interaction":"HBDonor","count":1},{"protein_residue":"ASP301.A","interaction":"VdWContact","count":4},{"protein_residue":"GLU216.A","interaction":"Hydro... | 19 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 14 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 30 | 0.937623 | 1.022543 | 0 | 0 | 44 | 1.057513 | 0 | 304 | 0.976492 | 0 | 30 | 44 | 304 | 2 | 2 | 0.010495 | 1 | 1 | 0.287122 | 0 | 0 | null | 21 | 116.214166 | 68.66645 | 1.692445 | 2.712615 | 0 | 27 | 1,969 | O | O | 1.55 | 1.55 | 3.1 | 2.712615 | 3.1 | 0.875037 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.007708 | null | null | null | complete | 1.483368 | null |
1.0.0 | 30 | exp:1tqn | experimental | experimental | 1TQN | CYP3A4 | P08684 | cyp3a4_1tqn_apo | null | null | structures/experimental/cyp3a4/1tqn.cif.gz | 0d298347ae2193b3289d9b0389e085f3dde1f353de075191527651202061a90d | 4370e1945a918d519510702fc504dd72fa2f9db0c56c5e6397a42fb30ae5d6f3 | https://files.rcsb.org/download/1TQN.pdb | mmCIF.gz | PDB | X-ray | 2.05 A | 369,036 | null | none | null | true | null | null | null | null | null | null | 0 | null | null | heme_only_no_eligible_ligand | none | null | null | null | null | null | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0 | NOT_APPLICABLE_NO_SELECTED_LIGAND | null | null | null | null | null | null | I 2 2 2 | 77.153;99.615;132.684;90.000;90.000;90.000 | 0 | 0.000002 | 0 | 442 | 2.354774 | ground_truth_all_current_uniprot_pdb_crossrefs | 2004-06-17 | 2004-07-27 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:29Z | not_applicable_no_selected_ligand | null | null | not_applicable_no_selected_ligand | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | null | null | [] | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | null | 16 | null | [] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | 0.000058 | null |
1.0.0 | 31 | exp:1w0e | experimental | experimental | 1W0E | CYP3A4 | P08684 | cyp3a4_1w0e_apo | null | null | structures/experimental/cyp3a4/1w0e.cif.gz | 707fbda58b4beee44b2cc6dc3d625e2ba921680aea88120e0c76ccc721eca198 | 0be9474c482752c983450af58e7359ca02953d1cd9bb45b34d81689143e0f3ed | https://files.rcsb.org/download/1W0E.pdb | mmCIF.gz | PDB | X-ray | 2.80 A | 347,571 | null | none | null | true | null | null | null | null | null | null | 0 | null | null | heme_only_no_eligible_ligand | none | null | null | null | null | null | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 183 | 0.531309 | NOT_APPLICABLE_NO_SELECTED_LIGAND | null | null | null | null | null | null | I 2 2 2 | 77.940;100.910;131.000;90.000;90.000;90.000 | 0.347537 | 3.299241 | 0.280335 | 442 | 2.467033 | ground_truth_all_current_uniprot_pdb_crossrefs | 2004-06-03 | 2004-07-22 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:29Z | not_applicable_no_selected_ligand | null | null | not_applicable_no_selected_ligand | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | null | null | [] | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | null | 16 | null | [] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | 0.000011 | null |
1.0.0 | 32 | exp:1w0f | experimental | experimental | 1W0F | CYP3A4 | P08684 | cyp3a4_1w0f_str | null | null | structures/experimental/cyp3a4/1w0f.cif.gz | 404e83e61900b0dc87404d638d89cdc5835ee1acd754ddbae24d520521b4cb44 | 071c7a303d62442f4815c21f90bdb34495bb663f58d264ab714a178b8977cb0e | https://files.rcsb.org/download/1W0F.pdb | mmCIF.gz | PDB | X-ray | 2.65 A | 358,263 | STR | primary_selected_ligand | STR | true | PROGESTERONE | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | C21H30O2 | 314.469 | 0 | 23 | 23 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | STR | STR | 17.042 | A | 1,499 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.482438 | PASS | 1 | 281 | null | null | null | null | I 2 2 2 | 77.410;101.510;128.660;90.000;90.000;90.000 | 0.265486 | 2.094656 | 0.198597 | 442 | 2.40762 | ground_truth_all_current_uniprot_pdb_crossrefs | 2004-06-03 | 2004-07-22 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:29Z | ok | 3,794 | 3,681 | ok | inferred_graph_isomorphism | 23 | 23 | 26 | 1.233273 | 1.632956 | 0 | deposited_author_numbering | 3,681 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 10 | 4 | [{"protein_residue":"ASP214.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP217.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE213.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE219.A","interaction":"Hydrophobic","count":4},{"protein_residue":"PHE219.A","interaction":"V... | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 26 | 0.999752 | 1.071493 | 0 | 0 | 42 | 1.082546 | 0 | 185 | 1.046602 | 0 | 26 | 42 | 185 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 30 | 105.534831 | 69.475572 | 1.519021 | 2.961367 | 0 | 2 | 1,497 | O | N | 1.55 | 1.6 | 3.15 | 2.961367 | 3.15 | 0.940117 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.00168 | null | null | null | complete | 3.103664 | null |
1.0.0 | 33 | exp:1w0g | experimental | experimental | 1W0G | CYP3A4 | P08684 | cyp3a4_1w0g_myt | null | null | structures/experimental/cyp3a4/1w0g.cif.gz | 7e13c9d8b0e6a86d8eb7ee15f5d3826988d48113110740a08500f7021deb6673 | 2667fae7bba7f85e19632162e05d2f36deca36093304543fd762294400ea4e97 | https://files.rcsb.org/download/1W0G.pdb | mmCIF.gz | PDB | X-ray | 2.74 A | 358,344 | MYT | primary_selected_ligand | MYT | true | METYRAPONE | CC(C)(C(=O)c1cccnc1)c1cccnc1 | C14H14N2O | 226.279 | 0 | 17 | 17 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | MYT | MYT | 2.269 | A | 1,499 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 184 | 0.624609 | PASS | 1 | 179 | null | null | null | null | I 2 2 2 | 77.940;100.910;131.000;90.000;90.000;90.000 | 0.346155 | 1.852672 | 0.478037 | 442 | 2.223075 | ground_truth_all_current_uniprot_pdb_crossrefs | 2004-06-03 | 2004-07-22 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:32Z | ok | 3,741 | 3,652 | ok | inferred_graph_isomorphism | 17 | 17 | 18 | 1.207063 | 1.537079 | 0 | deposited_author_numbering | 3,652 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 6 | 3 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":3},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":2},{"protein_residue":"THR309.A","interaction":"VdWContact","count":1}] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 18 | 0.967238 | 1.015058 | 0 | 0 | 25 | 1.03 | 0 | 93 | 0.987833 | 0 | 18 | 25 | 93 | 2 | 2 | 0.008368 | 0 | 0 | null | 0 | 0 | null | 14 | 60.273814 | 41.397135 | 1.45599 | 3.152949 | 0 | 7 | 2,619 | C | C | 1.7 | 1.7 | 3.4 | 3.184918 | 3.4 | 0.936741 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005113 | null | null | null | complete | 1.455698 | null |
1.0.0 | 34 | exp:2j0d | experimental | experimental | 2J0D | CYP3A4 | P08684 | cyp3a4_2j0d_ery | null | null | structures/experimental/cyp3a4/2j0d.cif.gz | 2986f4d8380a24a947146c1777a0bb5921c4a42910acf866de6d7ec8d8c4707a | 0c252f7abd81af93c09cc00df3f7f74a8a87f732125d94a2fd58274ae8f06923 | https://files.rcsb.org/download/2J0D.pdb | mmCIF.gz | PDB | X-ray | 2.75 A | 661,365 | ERY | primary_selected_ligand | ERY | true | ERYTHROMYCIN A | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | C37H67NO13 | 733.937 | 0 | 51 | 51 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | ERY | ERY | 4.493 | A | 1,498 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 186 | 0.669128 | PASS | 1 | 475 | null | null | null | null | C 2 2 21 | 67.254;210.706;161.246;90.000;90.000;90.000 | 0.704279 | 2.877105 | 0.325715 | 442 | 2.428855 | ground_truth_all_current_uniprot_pdb_crossrefs | 2006-08-02 | 2006-09-04 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:34Z | ok | 7,326 | 3,578 | ok | inferred_graph_isomorphism | 51 | 51 | 53 | 1.210881 | 1.554572 | 0 | deposited_author_numbering | 3,578 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 5 | 5 | [{"protein_residue":"ARG106.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":1},{"protein_residue":"PHE57.A","interaction":"VdWContact","count":1},{"protein_residue":"SER119.A","interaction":"Vd... | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 53 | 0.958317 | 1.039778 | 0 | 0 | 82 | 1.121935 | 0 | 1,140 | 0.821664 | 0 | 53 | 82 | 1,140 | 0 | 0 | null | 10 | 10 | 0.213084 | 0 | 0 | null | 67 | 237.198961 | 197.840127 | 1.198943 | 3.165146 | 0 | 17 | 222 | O | C | 1.55 | 1.7 | 3.25 | 3.165146 | 3.25 | 0.973891 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.000468 | null | null | null | complete | 7.399579 | null |
1.0.0 | 35 | exp:2v0m | experimental | experimental | 2V0M | CYP3A4 | P08684 | cyp3a4_2v0m_kln | null | null | structures/experimental/cyp3a4/2v0m.cif.gz | 7104528e820c5292370f7103abf2d9dd6f8b62c15cba8ab26f8217009e8a2760 | 52c453b386e19c4f95bf9c9883d164c2c962bca723e1bec80a769752da716bd7 | https://files.rcsb.org/download/2V0M.pdb | mmCIF.gz | PDB | X-ray | 2.80 A | 1,338,768 | KLN | primary_selected_ligand | KLN | true | 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE | CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | C26H28Cl2N4O4 | 531.44 | 0 | 36 | 36 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | KLN | KLN | 2.062 | A | 1,500 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.147936 | PASS | 1 | 585 | null | null | null | null | C 1 2 1 | 228.942;66.363;146.419;90.000;102.800;90.000 | 0.335886 | 7.784459 | 0.400576 | 442 | 2.326252 | ground_truth_all_current_uniprot_pdb_crossrefs | 2007-05-15 | 2007-06-26 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:41Z | ok | 15,068 | 3,651 | ok | inferred_graph_isomorphism | 36 | 36 | 40 | 1.221378 | 1.743361 | 0 | deposited_author_numbering | 3,651 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 28 | 7 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG372.A","interaction":"VdWContact","count":1},{"protein_residue":"GLY481.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":1},{"protein_residue":"LEU211.A","interaction":"H... | 22 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 40 | 0.962617 | 1.034365 | 0 | 0 | 57 | 1.048736 | 0 | 533 | 0.927083 | 0 | 40 | 57 | 533 | 3 | 3 | 0.002199 | 1 | 1 | 0.389914 | 0 | 0 | null | 28 | 182.329284 | 98.923006 | 1.843143 | 2.974644 | 0 | 2 | 2,634 | O | N | 1.55 | 1.6 | 3.15 | 2.974644 | 3.15 | 0.944331 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002632 | null | null | null | complete | 1.655956 | null |
1.0.0 | 36 | exp:3nxu | experimental | experimental | 3NXU | CYP3A4 | P08684 | cyp3a4_3nxu_rit | null | null | structures/experimental/cyp3a4/3nxu.cif.gz | 21cb839525838408891dc0df3eb7a5dc39a681d313b877cdbe391f8a95114138 | 46e1c71750dab73a1aa0eea93c89d9a55c3f527fdec3d8207f0a1c458aaa8b1f | https://files.rcsb.org/download/3NXU.pdb | mmCIF.gz | PDB | X-ray | 2.00 A | 717,984 | RIT | primary_selected_ligand | RIT | true | RITONAVIR | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | C37H48N6O5S2 | 720.962 | 0 | 50 | 50 | true | chemistry_pass | selected_nearest_heme_completed_pilot | completed 10-PDB pilot ligand; deposited selected CCD restored from truth-validation ledger | RIT | RIT | 2.225 | A | 600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.203921 | PASS | 1 | 811 | null | null | null | null | C 1 2 1 | 162.123;94.690;93.130;90.000;124.250;90.000 | 0.507532 | 2.155449 | 0.49764 | 442 | 2.283982 | ground_truth_all_current_uniprot_pdb_crossrefs | 2010-07-14 | 2010-10-20 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:43Z | ok | 7,955 | 3,678 | ok | inferred_graph_isomorphism | 50 | 50 | 53 | 1.206053 | 1.799345 | 0 | deposited_author_numbering | 3,678 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 71 | 16 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG372.A","interaction":"VdWContact","count":3},{"protein_residue":"GLY481.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE120.A","interaction":"Vd... | 49 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 53 | 0.880522 | 1.127194 | 0 | 0 | 71 | 1.153682 | 0 | 1,101 | 0.876035 | 0 | 53 | 71 | 1,101 | 4 | 4 | 0.011174 | 0 | 0 | null | 0 | 0 | null | 48 | 597.520407 | 150.229223 | 3.977391 | 2.833676 | 0 | 35 | 718 | N | O | 1.6 | 1.55 | 3.15 | 2.833676 | 3.15 | 0.89958 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003378 | null | null | null | complete | 2.562168 | null |
1.0.0 | 37 | exp:3tjs | experimental | experimental | 3TJS | CYP3A4 | P08684 | cyp3a4_3tjs_d0r | null | null | structures/experimental/cyp3a4/3tjs.cif.gz | 7f50d2c7d6dcf3a1223fb335eb24aaac792e96bfef6513b1bc263c448ea7743d | 633cdb2da9e3cab239162c272701df7f9f9d30e3e670149696d723fd2ea252fa | https://files.rcsb.org/download/3TJS.pdb | mmCIF.gz | PDB | X-ray | 2.25 A | 666,630 | D0R | primary_selected_ligand | D0R | true | N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@@H](N)Cc2ccccc2)C(C)C)cs1 | C32H45N5O3S | 579.811 | 0 | 41 | 41 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | D0R | D0R | 2.107 | A | 600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.086436 | PASS | 1 | 454 | null | null | null | null | I 2 2 2 | 78.790;98.600;125.070;90.000;90.000;90.000 | 0.138855 | 4.847816 | 0.227118 | 442 | 2.252415 | ground_truth_all_current_uniprot_pdb_crossrefs | 2011-08-24 | 2012-03-07 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:45Z | ok | 3,743 | 3,609 | ok | inferred_graph_isomorphism | 41 | 41 | 43 | 1.212364 | 1.737568 | 0 | deposited_author_numbering | 3,609 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 31 | 6 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"GLY481.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU210.A","interaction":"Hydrophobic","count":1},{"protein_residue":"LEU210.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE108.A","interaction":"H... | 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 43 | 0.883911 | 1.031654 | 0 | 0 | 58 | 1.103357 | 0 | 719 | 0.902604 | 0 | 43 | 58 | 719 | 3 | 3 | 0.011078 | 0 | 0 | null | 0 | 0 | null | 45 | 421.993604 | 105.147547 | 4.013347 | 2.736559 | 0 | 14 | 718 | O | O | 1.55 | 1.55 | 3.1 | 2.736559 | 3.1 | 0.882761 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003413 | null | null | null | complete | 1.774795 | null |
1.0.0 | 38 | exp:3ua1 | experimental | experimental | 3UA1 | CYP3A4 | P08684 | cyp3a4_3ua1_08y | null | null | structures/experimental/cyp3a4/3ua1.cif.gz | 0e9f97b99bde8172c60ce78d0c7c7a94a1eadfbfc1cf50a3cd2863cdd9a883d9 | 0ec2f22db0a0dae3a990586f1c627426d6ba4a10cb3199df2e0f168ab369f00d | https://files.rcsb.org/download/3UA1.pdb | mmCIF.gz | PDB | X-ray | 2.15 A | 658,044 | 08Y | primary_selected_ligand | 08Y | true | bromoergocryptine | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | C32H40BrN5O5 | 654.606 | 0 | 43 | 43 | true | chemistry_pass | selected_nearest_heme_completed_pilot | completed 10-PDB pilot ligand; deposited selected CCD restored from truth-validation ledger | 08Y | 08Y | 3.653 | A | 600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.37279 | PASS | 1 | 802 | null | null | null | null | I 2 2 2 | 77.670;99.390;131.870;90.000;90.000;90.000 | 0.143337 | 1.301223 | 0.218584 | 442 | 2.297361 | ground_truth_all_current_uniprot_pdb_crossrefs | 2011-10-20 | 2011-12-14 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:47Z | ok | 3,823 | 3,672 | ok | inferred_graph_isomorphism | 43 | 43 | 49 | 1.227437 | 2.000137 | 0 | deposited_author_numbering | 3,672 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 57 | 13 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":4},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG106.A","interaction":"Hydrophobic","count":4},{"protein_residue":"ARG372.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP76.A","interaction":"Hy... | 42 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 49 | 0.944961 | 1.065628 | 0 | 0 | 79 | 1.07601 | 0 | 775 | 0.95954 | 0 | 49 | 79 | 775 | 1 | 1 | 0.000778 | 0 | 0 | null | 0 | 0 | null | 40 | 240.195832 | 154.545527 | 1.554208 | 3.079847 | 0 | 3 | 2,122 | C | C | 1.7 | 1.7 | 3.4 | 3.285767 | 3.4 | 0.966402 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003463 | null | null | null | complete | 1.895401 | null |
1.0.0 | 39 | exp:4d6z | experimental | experimental | 4D6Z | CYP3A4 | P08684 | cyp3a4_4d6z_pk9 | null | null | structures/experimental/cyp3a4/4d6z.cif.gz | 17ad7712babd24140f0a2d4f31ff49e60369c67c7d7c155f46943c74376a9adf | 488307346fb4af04bc99eceffa23183fa217eeca26df74c88e51746582e19e11 | https://files.rcsb.org/download/4D6Z.pdb | mmCIF.gz | PDB | X-ray | 1.93 A | 706,320 | PK9 | primary_selected_ligand | PK9 | true | tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate | CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1 | C17H27N3O3 | 321.421 | 0 | 23 | 23 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | PK9 | PK9 | 6.09 | A | 1,600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.370825 | PASS | 1 | 392 | null | null | null | null | I 2 2 2 | 77.050;99.400;133.300;90.000;90.000;90.000 | 0.195742 | 3.183504 | 0.179074 | 442 | 2.428026 | ground_truth_all_current_uniprot_pdb_crossrefs | 2014-11-19 | 2015-09-23 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:49Z | ok | 3,991 | 3,706 | ok | inferred_graph_isomorphism | 23 | 23 | 23 | 1.22035 | 1.52698 | 0 | deposited_author_numbering | 3,706 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 33 | 8 | [{"protein_residue":"ARG105.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":3},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":2},{"protein_residue":"PHE108.A","interaction":"PiStacking","count":1},{"protein_residue":"PHE213.A","interaction":"H... | 14 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 17 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 23 | 0.943656 | 1.040671 | 0 | 0 | 29 | 1.025533 | 0 | 201 | 0.812802 | 0 | 23 | 29 | 201 | 1 | 1 | 0.00343 | 0 | 0 | null | 0 | 0 | null | 27 | 80.830233 | 34.203014 | 2.363249 | 2.637274 | 0 | 15 | 718 | N | O | 1.6 | 1.55 | 3.15 | 2.637274 | 3.15 | 0.83723 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006021 | null | null | null | complete | 0.779542 | null |
1.0.0 | 40 | exp:4d75 | experimental | experimental | 4D75 | CYP3A4 | P08684 | cyp3a4_4d75_pk9 | null | null | structures/experimental/cyp3a4/4d75.cif.gz | 1d1cb35485baead9c130ed85afdb61894b220f2dfcfd3ad5f3af6d39cc70bb65 | 450fab57b331c853d67ec2898fb4367b57bc1ec3d8de0f27c070375ad77b08b3 | https://files.rcsb.org/download/4D75.pdb | mmCIF.gz | PDB | X-ray | 2.25 A | 664,362 | PK9 | primary_selected_ligand | PK9 | true | tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate | CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1 | C17H27N3O3 | 321.421 | 0 | 23 | 23 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | PK9 | PK9 | 2.379 | A | 600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.358414 | PASS | 1 | 337 | null | null | null | null | I 2 2 2 | 77.090;99.750;131.450;90.000;90.000;90.000 | 0.196227 | 4.144032 | 0.191105 | 442 | 2.386585 | ground_truth_all_current_uniprot_pdb_crossrefs | 2014-11-19 | 2015-09-23 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:09Z | ok | 3,791 | 3,708 | ok | inferred_graph_isomorphism | 23 | 23 | 23 | 1.224025 | 1.533343 | 0 | deposited_author_numbering | 3,708 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 12 | 5 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":3},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE215.A","interaction":"Hydrophobic","count":1},{"protein_residue":"PHE304.A","interaction":"VdWContact","count":4},{"protein_residue":"SER119.A","interaction":"V... | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 23 | 0.947436 | 1.049324 | 0 | 0 | 29 | 1.039931 | 0 | 201 | 0.908004 | 0 | 23 | 29 | 201 | 1 | 1 | 0.006611 | 0 | 0 | null | 0 | 0 | null | 27 | 90.328934 | 34.203014 | 2.640964 | 2.903548 | 0 | 14 | 1,465 | O | N | 1.55 | 1.6 | 3.15 | 2.903548 | 3.15 | 0.921761 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005816 | null | null | null | complete | 3.025178 | null |
1.0.0 | 41 | exp:4d78 | experimental | experimental | 4D78 | CYP3A4 | P08684 | cyp3a4_4d78_j9k | null | null | structures/experimental/cyp3a4/4d78.cif.gz | e4d1eb4b529b43275ec761ccd39759299d31e3660c426811693b234458f520a6 | 99cc0dab3ae22768395a28858c3de086c04399d7c5fec4dee0701f602ebf9828 | https://files.rcsb.org/download/4D78.pdb | mmCIF.gz | PDB | X-ray | 2.80 A | 654,237 | J9K | primary_selected_ligand | J9K | true | tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1 | C23H31N3O3S | 429.586 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | J9K | J9K | 2.118 | A | 1,600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.947556 | PASS | 1 | 446 | null | null | null | null | I 2 2 2 | 75.920;100.360;124.750;90.000;90.000;90.000 | 0.335565 | 6.165457 | 0.120371 | 442 | 2.257714 | ground_truth_all_current_uniprot_pdb_crossrefs | 2014-11-21 | 2015-09-23 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:12Z | ok | 3,789 | 3,698 | ok | inferred_graph_isomorphism | 30 | 30 | 31 | 1.210743 | 1.804186 | 0 | deposited_author_numbering | 3,698 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 13 | 5 | [{"protein_residue":"GLU308.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ILE369.A","interaction":"HBDonor","count":1},{"protein_residue":"ILE369.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU482.A","interaction":"Hydrophobic","count":1},{"protein_residue":"PHE108.A","interaction":"VdW... | 9 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 31 | 0.970187 | 1.03427 | 0 | 0 | 40 | 1.1185 | 0 | 364 | 0.86432 | 0 | 31 | 40 | 364 | 2 | 2 | 0.002921 | 0 | 0 | null | 0 | 0 | null | 31 | 156.676461 | 48.480572 | 3.231737 | 3.264341 | 0 | 7 | 660 | N | C | 1.6 | 1.7 | 3.3 | 3.264341 | 3.3 | 0.989194 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.00052 | null | null | null | complete | 1.973286 | null |
1.0.0 | 42 | exp:4d7d | experimental | experimental | 4D7D | CYP3A4 | P08684 | cyp3a4_4d7d_pkt | null | null | structures/experimental/cyp3a4/4d7d.cif.gz | 386622dae70c2870f736f7dc7c7e47aefe21080169d673a04d67f28ab0848283 | cf4dbaed5cdd88e4861219f760eb34da21ac4191dfff1bc055c6bc7519dff057 | https://files.rcsb.org/download/4D7D.pdb | mmCIF.gz | PDB | X-ray | 2.76 A | 662,904 | PKT | primary_selected_ligand | PKT | true | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12 | C25H32N4O3S | 468.623 | 0 | 33 | 33 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | PKT | PKT | 2.008 | A | 1,600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.985788 | PASS | 1 | 442 | null | null | null | null | I 2 2 2 | 78.138;101.332;127.966;90.000;90.000;90.000 | 0.445762 | 5.155561 | 0.279936 | 442 | 2.245702 | ground_truth_all_current_uniprot_pdb_crossrefs | 2014-11-22 | 2015-09-23 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:14Z | ok | 3,775 | 3,689 | ok | inferred_graph_isomorphism | 33 | 33 | 35 | 1.22838 | 1.769541 | 0 | deposited_author_numbering | 3,689 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 14 | 5 | [{"protein_residue":"ARG105.A","interaction":"VdWContact","count":3},{"protein_residue":"LEU211.A","interaction":"VdWContact","count":3},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":1},{"protein_residue":"PHE108.A","interaction":"VdWContact","count":3},{"protein_residue":"PHE304.A","interaction":"H... | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 35 | 0.941759 | 1.061005 | 0 | 0 | 47 | 1.049096 | 0 | 446 | 0.805022 | 0 | 35 | 47 | 446 | 2 | 2 | 0.004419 | 0 | 0 | null | 0 | 0 | null | 32 | 166.545659 | 86.399228 | 1.927629 | 3.075646 | 0 | 10 | 1,444 | S | C | 1.8 | 1.7 | 3.5 | 3.232323 | 3.5 | 0.923521 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.00231 | null | null | null | complete | 2.589472 | null |
1.0.0 | 43 | exp:4i3q | experimental | experimental | 4I3Q | CYP3A4 | P08684 | cyp3a4_4i3q_apo | null | null | structures/experimental/cyp3a4/4i3q.cif.gz | 5c0c8ddf858f203f74960bd2134f2dd8c4c0f1e75a129ded2640c014e2286eb4 | 0b114084537911e8f3b111c64ae44a9bd86ed5d70d0a7333b2d1475b26a00325 | https://files.rcsb.org/download/4I3Q.pdb | mmCIF.gz | PDB | X-ray | 2.60 A | 665,010 | null | none | null | true | null | null | null | null | null | null | 0 | null | null | heme_only_no_eligible_ligand | none | null | null | null | null | null | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.423764 | NOT_APPLICABLE_NO_SELECTED_LIGAND | null | null | null | null | null | null | I 2 2 2 | 79.110;101.470;130.540;90.000;90.000;90.000 | 0.16097 | 5.527767 | 0.154331 | 442 | 2.075439 | ground_truth_all_current_uniprot_pdb_crossrefs | 2012-11-26 | 2013-04-24 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:17Z | not_applicable_no_selected_ligand | null | null | not_applicable_no_selected_ligand | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | null | null | [] | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | null | 16 | null | [] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | 0.000041 | null |
1.0.0 | 44 | exp:4i4g | experimental | experimental | 4I4G | CYP3A4 | P08684 | cyp3a4_4i4g_z8z | null | null | structures/experimental/cyp3a4/4i4g.cif.gz | 5fcca394496e7c5e37bbd5ba153c6ebf4e0fb0f6b3043bae504b399510304570 | e9bca6fd851c955dcc39ed94b408363495edbc83bc3d1eec8bc08a6fecb479dd | https://files.rcsb.org/download/4I4G.pdb | mmCIF.gz | PDB | X-ray | 2.72 A | 668,169 | Z8Z | primary_selected_ligand | Z8Z | true | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnco2)Cc2ccccc2)C(C)C)cs1 | C37H48N6O5S | 688.895 | 0 | 49 | 49 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | Z8Z | Z8Z | 2.095 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.049888 | PASS | 1 | 720 | null | null | null | null | I 2 2 2 | 76.655;99.585;126.375;90.000;90.000;90.000 | 0.511212 | 5.17092 | 0.324157 | 442 | 2.131933 | ground_truth_all_current_uniprot_pdb_crossrefs | 2012-11-27 | 2013-04-24 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:17Z | ok | 3,792 | 3,695 | ok | inferred_graph_isomorphism | 49 | 49 | 52 | 1.229116 | 1.748151 | 0 | deposited_author_numbering | 3,695 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 47 | 12 | [{"protein_residue":"ARG106.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP76.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU210.A","interaction":"Hydrophobic","count":3},{"protein_residue":"LEU210.A","interaction":"Vd... | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 52 | 0.943433 | 1.051566 | 0 | 0 | 69 | 1.061112 | 0 | 1,055 | 0.850634 | 0 | 52 | 69 | 1,055 | 4 | 4 | 0.004597 | 0 | 0 | null | 0 | 0 | null | 48 | 248.670368 | 144.182199 | 1.724695 | 2.837139 | 0 | 29 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.837139 | 3.1 | 0.915206 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002628 | null | null | null | complete | 4.356627 | null |
1.0.0 | 45 | exp:4i4h | experimental | experimental | 4I4H | CYP3A4 | P08684 | cyp3a4_4i4h_z9z | null | null | structures/experimental/cyp3a4/4i4h.cif.gz | ac808a38e0b95a4215b434f6e77dbf379792133ae52de8319f882ff8f7853970 | 6992dba9df9bd9d5a27f7bf16db8942f42087e657ab8f550dcbf623dc93d3b81 | https://files.rcsb.org/download/4I4H.pdb | mmCIF.gz | PDB | X-ray | 2.90 A | 663,390 | Z9Z | primary_selected_ligand | Z9Z | true | pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | CC(C)c1nc(CN(C)C(=O)N[C@@H](C(=O)N[C@@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)Cc2ccccc2)C(C)C)cs1 | C39H50N6O4S | 698.934 | 0 | 50 | 50 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | Z9Z | Z9Z | 2.138 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.04875 | PASS | 1 | 776 | null | null | null | null | I 2 2 2 | 77.760;100.060;131.400;90.000;90.000;90.000 | 0.572736 | 4.168312 | 0.390347 | 442 | 2.194622 | ground_truth_all_current_uniprot_pdb_crossrefs | 2012-11-27 | 2013-04-24 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:21Z | ok | 3,771 | 3,678 | ok | inferred_graph_isomorphism | 50 | 50 | 53 | 1.221813 | 1.736718 | 0 | deposited_author_numbering | 3,678 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 88 | 13 | [{"protein_residue":"ARG106.A","interaction":"VdWContact","count":3},{"protein_residue":"ILE300.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU210.A","interaction":"Hydrophobic","count":3},{"protein_residue":"LEU210.A","interaction":"... | 60 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 27 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 53 | 0.941946 | 1.062612 | 0 | 0 | 70 | 1.063064 | 0 | 1,102 | 0.798649 | 0 | 53 | 70 | 1,102 | 4 | 4 | 0.013818 | 0 | 0 | null | 0 | 0 | null | 50 | 360.089291 | 117.34188 | 3.068719 | 2.52778 | 0 | 47 | 1,465 | C | C | 1.7 | 1.7 | 3.4 | 2.734682 | 3.4 | 0.804318 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.008587 | null | null | null | complete | 5.181612 | null |
1.0.0 | 46 | exp:4k9t | experimental | experimental | 4K9T | CYP3A4 | P08684 | cyp3a4_4k9t_1rd | null | null | structures/experimental/cyp3a4/4k9t.cif.gz | 9c439f04941bcb6740605570e1cf55d3976e1a1452028182845158f4879b9872 | a784f862059c710d7f7b557d201af5dd957dab70d61e442975463925d051a894 | https://files.rcsb.org/download/4K9T.pdb | mmCIF.gz | PDB | X-ray | 2.50 A | 670,923 | 1RD | primary_selected_ligand | 1RD | true | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NCCCCNC(=O)OCc2cncs2)C(C)C)cs1 | C23H36N6O4S2 | 524.713 | 0 | 35 | 35 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 1RD | 1RD | 2.165 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.846266 | PASS | 1 | 699 | null | null | null | null | I 2 2 2 | 77.500;100.810;130.130;90.000;90.000;90.000 | 0.416213 | 4.366284 | 0.105239 | 442 | 2.121511 | ground_truth_all_current_uniprot_pdb_crossrefs | 2013-04-21 | 2013-06-19 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:26Z | ok | 3,804 | 3,660 | ok | inferred_graph_isomorphism | 35 | 35 | 36 | 1.210343 | 1.741314 | 0 | deposited_author_numbering | 3,660 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 37 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU216.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU221.A","interaction":"Hydrophobic","count":1},{"protein_residue":"LEU482.A","interaction":"Hydrophobic","count":1},{"protein_residue":"PHE108.A","interaction":"... | 23 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 13 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 36 | 0.94128 | 1.036001 | 0 | 0 | 47 | 1.054545 | 0 | 512 | 0.947919 | 0 | 36 | 47 | 512 | 2 | 2 | 0.004653 | 0 | 0 | null | 0 | 0 | null | 36 | 190.215269 | 109.12488 | 1.743097 | 2.550337 | 0 | 2 | 1,479 | C | O | 1.7 | 1.55 | 3.25 | 2.550337 | 3.25 | 0.784719 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006021 | null | null | null | complete | 2.238902 | null |
1.0.0 | 47 | exp:4k9u | experimental | experimental | 4K9U | CYP3A4 | P08684 | cyp3a4_4k9u_5aw | null | null | structures/experimental/cyp3a4/4k9u.cif.gz | 30563c5b02c581b94f920c9b6f4f4263b1c720924091f1c15ee59b1abed9cb53 | 1c73a74a17b0540e72353810b557c971a3bb114b7d5f28adeadebeee936ab223 | https://files.rcsb.org/download/4K9U.pdb | mmCIF.gz | PDB | X-ray | 2.85 A | 659,907 | 5AW | primary_selected_ligand | 5AW | true | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide | CC(C)c1nc(CN(C)C(=O)N[C@@H](C(=O)N[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)C(C)C)cs1 | C25H40N6O4S2 | 552.767 | 0 | 37 | 37 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 5AW | 5AW | 2.355 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.949875 | PASS | 1 | 305 | null | null | null | null | I 2 2 2 | 77.530;99.880;130.160;90.000;90.000;90.000 | 0.462765 | 4.481429 | 0.334415 | 442 | 2.176882 | ground_truth_all_current_uniprot_pdb_crossrefs | 2013-04-21 | 2013-06-19 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:29Z | ok | 3,730 | 3,613 | ok | inferred_graph_isomorphism | 37 | 37 | 38 | 1.223563 | 1.735979 | 0 | deposited_author_numbering | 3,613 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 23 | 5 | [{"protein_residue":"LYS208.A","interaction":"VdWContact","count":3},{"protein_residue":"LYS209.A","interaction":"Hydrophobic","count":3},{"protein_residue":"LYS209.A","interaction":"VdWContact","count":4},{"protein_residue":"PHE220.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE220.A","interaction":"... | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 38 | 0.9572 | 1.051915 | 0 | 0 | 51 | 1.067103 | 0 | 577 | 0.939657 | 0 | 38 | 51 | 577 | 2 | 2 | 0.008735 | 0 | 0 | null | 0 | 0 | null | 40 | 217.18208 | 117.478452 | 1.848697 | 2.823735 | 0 | 33 | 1,490 | C | C | 1.7 | 1.7 | 3.4 | 2.823735 | 3.4 | 0.83051 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005218 | null | null | null | complete | 3.096579 | null |
1.0.0 | 48 | exp:4k9v | experimental | experimental | 4K9V | CYP3A4 | P08684 | cyp3a4_4k9v_6aw | null | null | structures/experimental/cyp3a4/4k9v.cif.gz | e73896f9f1d314f39385e1eddf87871cfb79438cbceab235ca9ef83ac7ac5d62 | 58fbe9a3ec00378756398358b51dec1e7ceee5a8cb00293a38198b4a3dd65c38 | https://files.rcsb.org/download/4K9V.pdb | mmCIF.gz | PDB | X-ray | 2.60 A | 659,421 | 6AW | primary_selected_ligand | 6AW | true | 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate | CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(C(C)C)n1)NC(=O)OCc1cncs1 | C25H40N6O5S2 | 568.766 | 0 | 38 | 38 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 6AW | 6AW | 2.103 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.478115 | PASS | 1 | 680 | null | null | null | null | I 2 2 2 | 77.620;100.550;130.040;90.000;90.000;90.000 | 0.402497 | 6.144355 | 0.296551 | 442 | 2.195674 | ground_truth_all_current_uniprot_pdb_crossrefs | 2013-04-21 | 2013-06-19 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:32Z | ok | 3,759 | 3,669 | ok | inferred_graph_isomorphism | 38 | 38 | 39 | 1.216259 | 1.751818 | 0 | deposited_author_numbering | 3,669 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 43 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":3},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG106.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":2},{"protein_residue":"ASP76.A","interaction":"Vd... | 21 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 21 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.942092 | 1.022881 | 0 | 0 | 51 | 1.070212 | 0 | 613 | 0.901452 | 0 | 39 | 51 | 613 | 2 | 2 | 0.008013 | 0 | 0 | null | 0 | 0 | null | 40 | 222.982537 | 118.434502 | 1.88275 | 2.995844 | 0 | 25 | 397 | C | O | 1.7 | 1.55 | 3.25 | 2.995844 | 3.25 | 0.921798 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.00523 | null | null | null | complete | 3.248194 | null |
1.0.0 | 49 | exp:4k9w | experimental | experimental | 4K9W | CYP3A4 | P08684 | cyp3a4_4k9w_7aw | null | null | structures/experimental/cyp3a4/4k9w.cif.gz | 74490e3d1b4776b63907415cbf2472b926f2f8620e91d10cecc7cd1982091114 | 08eca5861541544931cf26338aaf9e597860eb0b55430d4290fe52351b9bc67d | https://files.rcsb.org/download/4K9W.pdb | mmCIF.gz | PDB | X-ray | 2.40 A | 2,566,566 | 7AW | primary_selected_ligand | 7AW | true | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide | CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1 | C33H48N6O4S2 | 656.919 | 0 | 45 | 45 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 7AW | 7AW | 2.06 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.182023 | PASS | 1 | 671 | null | null | null | null | P 31 | 94.020;94.020;199.412;90.000;90.000;120.000 | 0.683598 | 2.636315 | 0.454702 | 442 | 2.090768 | ground_truth_all_current_uniprot_pdb_crossrefs | 2013-04-21 | 2013-06-19 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:35Z | ok | 15,115 | 3,687 | ok | inferred_graph_isomorphism | 45 | 45 | 47 | 1.220909 | 1.735697 | 0 | deposited_author_numbering | 3,687 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 33 | 10 | [{"protein_residue":"ASP76.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU210.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU211.A","interaction":"Hydrophobic","count":1},{"protein_residue":"LEU211.A","interaction":"Vd... | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 47 | 0.940903 | 1.036075 | 0 | 0 | 62 | 1.05616 | 0 | 881 | 0.872035 | 0 | 47 | 62 | 881 | 3 | 3 | 0.003112 | 0 | 0 | null | 0 | 0 | null | 48 | 226.393566 | 134.510705 | 1.68309 | 2.906642 | 0 | 37 | 2,108 | O | C | 1.55 | 1.7 | 3.25 | 2.906642 | 3.25 | 0.894351 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.001657 | null | null | null | complete | 3.889507 | null |
1.0.0 | 50 | exp:4k9x | experimental | experimental | 4K9X | CYP3A4 | P08684 | cyp3a4_4k9x_8aw | null | null | structures/experimental/cyp3a4/4k9x.cif.gz | 02f3c3eed12efc0661cf21dbbf3efb4bc2a512f3b82074227227727f9f5ab97b | 34b5434fcd83fdaa7bf3749c1535acec6e9273cf53f6054de0fb4e84afec8c8f | https://files.rcsb.org/download/4K9X.pdb | mmCIF.gz | PDB | X-ray | 2.76 A | 648,000 | 8AW | primary_selected_ligand | 8AW | true | 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate | CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 | C28H35N3O3S | 493.673 | 0 | 35 | 35 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 8AW | 8AW | 1.974 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.044357 | PASS | 1 | 465 | null | null | null | null | I 2 2 2 | 77.270;100.330;126.970;90.000;90.000;90.000 | 0.522296 | 5.205476 | 0.265371 | 442 | 2.135204 | ground_truth_all_current_uniprot_pdb_crossrefs | 2013-04-21 | 2013-06-19 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:39Z | ok | 3,683 | 3,605 | ok | inferred_graph_isomorphism | 35 | 35 | 37 | 1.221379 | 1.746471 | 0 | deposited_author_numbering | 3,605 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 44 | 6 | [{"protein_residue":"GLU374.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU210.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU211.A","interaction":"Hydrophobic","count":4},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE108.A","interaction":"... | 35 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 8 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 37 | 0.951768 | 1.036888 | 0 | 0 | 47 | 1.081686 | 0 | 511 | 0.890379 | 0 | 37 | 47 | 511 | 3 | 3 | 0.004046 | 0 | 0 | null | 0 | 0 | null | 35 | 150.494384 | 89.648042 | 1.678725 | 3.158508 | 0 | 15 | 1,625 | C | C | 1.7 | 1.7 | 3.4 | 3.214887 | 3.4 | 0.945555 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002499 | null | null | null | complete | 1.503278 | null |
1.0.0 | 51 | exp:4ny4 | experimental | experimental | 4NY4 | CYP3A4 | P08684 | cyp3a4_4ny4_2qh | null | null | structures/experimental/cyp3a4/4ny4.cif.gz | fbc6844108319a12ac0fe23875c35a4f670a7cb8839f3dc77d1f76b08fbad4ae | 34cb456ff2bbc2cca5cab0affabec4e3266c0109331607a47015f5c0930f9d3b | https://files.rcsb.org/download/4NY4.pdb | mmCIF.gz | PDB | X-ray | 2.95 A | 655,857 | 2QH | primary_selected_ligand | 2QH | true | (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine | COc1ccc([C@]2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C | C25H22F3N5O | 465.479 | 0 | 34 | 34 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 2QH | 2QH | 2.581 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 186 | 0.519766 | PASS | 1 | 558 | null | null | null | null | I 2 2 2 | 78.548;101.692;132.422;90.000;90.000;90.000 | 0.325634 | 3.047313 | 0.278783 | 442 | 2.388188 | ground_truth_all_current_uniprot_pdb_crossrefs | 2013-12-10 | 2014-08-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:40Z | ok | 3,777 | 3,700 | ok | inferred_graph_isomorphism | 34 | 34 | 38 | 1.286603 | 1.54166 | 0 | deposited_author_numbering | 3,700 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 28 | 10 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE108.A","interaction":"V... | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 38 | 0.967532 | 1.01283 | 0 | 0 | 58 | 1.03346 | 0 | 465 | 0.960695 | 0 | 38 | 58 | 465 | 3 | 3 | 0.000453 | 0 | 0 | null | 0 | 0 | null | 22 | 125.097642 | 92.909045 | 1.346453 | 2.800293 | 0 | 22 | 726 | N | O | 1.6 | 1.55 | 3.15 | 2.800293 | 3.15 | 0.888982 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.007837 | null | null | null | complete | 1.025529 | null |
1.0.0 | 52 | exp:5a1p | experimental | experimental | 5A1P | CYP3A4 | P08684 | cyp3a4_5a1p_str | null | null | structures/experimental/cyp3a4/5a1p.cif.gz | 3cde69a84037327bf0abf5d84ed37191c7eca3e76ec51337da962d362d62afb2 | 899336ef103cf3b84aa236f2c20dbf45eab1ae442ad7740fb8a01755af005822 | https://files.rcsb.org/download/5A1P.pdb | mmCIF.gz | PDB | X-ray | 2.50 A | 667,440 | STR | primary_selected_ligand | STR | true | PROGESTERONE | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | C21H30O2 | 314.469 | 0 | 23 | 23 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | STR | STR | 17.065 | A | 1,600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.424073 | PASS | 1 | 295 | null | null | null | null | I 2 2 2 | 77.340;102.170;125.590;90.000;90.000;90.000 | 0.148284 | 2.462484 | 0.128887 | 442 | 2.364417 | ground_truth_all_current_uniprot_pdb_crossrefs | 2015-05-04 | 2015-06-24 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:41Z | ok | 3,824 | 3,738 | ok | inferred_graph_isomorphism | 23 | 23 | 26 | 1.228506 | 1.540442 | 0 | deposited_author_numbering | 3,738 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 8 | 5 | [{"protein_residue":"ASP214.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP217.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE213.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE219.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE220.A","interaction":"H... | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 26 | 0.984421 | 1.022301 | 0 | 0 | 42 | 1.05325 | 0 | 185 | 1.024964 | 0 | 26 | 42 | 185 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 30 | 79.007333 | 69.475572 | 1.137196 | 3.026821 | 0 | 2 | 1,489 | O | N | 1.55 | 1.6 | 3.15 | 3.026821 | 3.15 | 0.960895 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.001749 | null | null | null | complete | 1.471421 | null |
1.0.0 | 53 | exp:5a1r | experimental | experimental | 5A1R | CYP3A4 | P08684 | cyp3a4_5a1r_str | null | null | structures/experimental/cyp3a4/5a1r.cif.gz | c26d4b79b2c79793284cbf193d64e5a37ea562f2d1bc25ff3f3d1bab5cf90fb3 | bffd3683c4715b517a740625986c9ef9e54b6a78bee42c2f2aabf999cfcee88e | https://files.rcsb.org/download/5A1R.pdb | mmCIF.gz | PDB | X-ray | 2.45 A | 663,228 | STR | primary_selected_ligand | STR | true | PROGESTERONE | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | C21H30O2 | 314.469 | 0 | 23 | 23 | true | chemistry_pass | selected_nearest_heme_completed_pilot | completed 10-PDB pilot ligand; deposited selected CCD restored from truth-validation ledger | STR | STR | 17.194 | A | 600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.450166 | PASS | 1 | 288 | null | null | null | null | I 2 2 2 | 77.750;102.140;129.380;90.000;90.000;90.000 | 0.151769 | 2.50401 | 0.202811 | 442 | 2.38111 | ground_truth_all_current_uniprot_pdb_crossrefs | 2015-05-04 | 2015-06-24 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:43Z | ok | 3,790 | 3,717 | ok | inferred_graph_isomorphism | 23 | 23 | 26 | 1.227499 | 1.541972 | 0 | deposited_author_numbering | 3,717 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 10 | 5 | [{"protein_residue":"ASP214.A","interaction":"VdWContact","count":1},{"protein_residue":"ASP217.A","interaction":"VdWContact","count":3},{"protein_residue":"PHE213.A","interaction":"Hydrophobic","count":1},{"protein_residue":"PHE219.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE220.A","interaction":"... | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 26 | 0.983614 | 1.018148 | 0 | 0 | 42 | 1.060911 | 0 | 185 | 1.0245 | 0 | 26 | 42 | 185 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 30 | 77.702738 | 69.475572 | 1.118418 | 2.881887 | 0 | 2 | 1,489 | O | N | 1.55 | 1.6 | 3.15 | 2.881887 | 3.15 | 0.914885 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002105 | null | null | null | complete | 0.590574 | null |
1.0.0 | 54 | exp:5g5j | experimental | experimental | 5G5J | CYP3A4 | P08684 | cyp3a4_5g5j_mf8 | null | null | structures/experimental/cyp3a4/5g5j.cif.gz | 994b08ea7f619e77b9fb36c55a5f07b8a9e2877e789c5e63bcef6ee5e4e80fde | fd5e4fddd986e6416c9c5320b18926d76585460bde7bf24607d910da5c272a49 | https://files.rcsb.org/download/5G5J.pdb | mmCIF.gz | PDB | X-ray | 2.60 A | 650,025 | MF8 | primary_selected_ligand | MF8 | true | Metformin | [H]/N=C(/N)N/C(=N\[H])N(C)C | C4H11N5 | 129.167 | 0 | 9 | 9 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | MF8 | MF8 | 4.08 | A | 600 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.438438 | PASS | 1 | 129 | null | null | null | null | I 2 2 2 | 77.000;101.070;128.370;90.000;90.000;90.000 | 0.286823 | 1.894495 | 0.365141 | 442 | 2.260292 | ground_truth_all_current_uniprot_pdb_crossrefs | 2016-05-25 | 2017-06-07 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:43Z | ok | 3,717 | 3,639 | ok | inferred_graph_isomorphism | 9 | 9 | 8 | 1.264359 | 1.463152 | 0 | deposited_author_numbering | 3,639 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 8 | 3 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":6},{"protein_residue":"SER119.A","interaction":"VdWContact","count":1}] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 8 | 0.950965 | 1.002107 | 0 | 0 | 10 | 1.035668 | 0 | 18 | 0.733378 | 0 | 8 | 10 | 18 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 11 | 52.125046 | 15.509757 | 3.360791 | 2.937261 | 0 | 3 | 1,466 | N | N | 1.6 | 1.6 | 3.2 | 2.937261 | 3.2 | 0.917894 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.009965 | null | null | null | complete | 1.165599 | null |
1.0.0 | 55 | exp:5te8 | experimental | experimental | 5TE8 | CYP3A4 | P08684 | cyp3a4_5te8_08j | null | null | structures/experimental/cyp3a4/5te8.cif.gz | 19d946ab19e735f53e9f3133145e8fa9be28009023639331046a064830ba91b3 | 06dae6ce2d446660d9b6287dfd55fb356fe3f5018c6b54b59c71b552ce2059cd | https://files.rcsb.org/download/5TE8.pdb | mmCIF.gz | PDB | X-ray | 2.70 A | 1,972,512 | 08J | primary_selected_ligand | 08J | true | 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | C18H13ClFN3 | 325.774 | 0 | 23 | 23 | true | chemistry_pass | selected_nearest_heme_completed_pilot | completed 10-PDB pilot ligand; deposited selected CCD restored from truth-validation ledger | 08J | 08J | 3.016 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.706894 | PASS | 1 | 361 | null | null | null | null | P 21 21 21 | 64.289;117.980;205.649;90.000;90.000;90.000 | 0.279783 | 2.338484 | 0.249049 | 442 | 2.423629 | ground_truth_all_current_uniprot_pdb_crossrefs | 2016-09-20 | 2016-12-07 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:45Z | ok | 11,673 | 3,788 | ok | inferred_graph_isomorphism | 23 | 23 | 26 | 1.256707 | 1.783183 | 0 | deposited_author_numbering | 3,788 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 19 | 8 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":4},{"protein_residue":"ASP217.A","interaction":"Hydrophobic","count":1},{"protein_residue":"GLY481.A","interaction":"VdWContact","count":2},{"protein_residue":"LEU216.A","interaction":"H... | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 26 | 0.959984 | 1.048073 | 0 | 0 | 38 | 1.047611 | 0 | 189 | 0.915488 | 0 | 26 | 38 | 189 | 3 | 3 | 0.01125 | 0 | 0 | null | 0 | 0 | null | 13 | 137.425018 | 86.902496 | 1.58137 | 2.640321 | 0 | 2 | 776 | N | O | 1.6 | 1.55 | 3.15 | 2.640321 | 3.15 | 0.838197 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.012846 | null | null | null | complete | 0.982661 | null |
1.0.0 | 56 | exp:5vc0 | experimental | experimental | 5VC0 | CYP3A4 | P08684 | cyp3a4_5vc0_rit | null | null | structures/experimental/cyp3a4/5vc0.cif.gz | 44d699a37f58155d55b1c9339f39727984a1f6a23926303a14e0b0518233a8ed | 8cbb80d5e1ea90ac5e0b697cd4e7d11825b6021d0acd37cc6550a81d4710e808 | https://files.rcsb.org/download/5VC0.pdb | mmCIF.gz | PDB | X-ray | 2.70 A | 673,596 | RIT | primary_selected_ligand | RIT | true | RITONAVIR | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | C37H48N6O5S2 | 720.962 | 0 | 50 | 50 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | RIT | RIT | 2.158 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.083989 | PASS | 1 | 777 | null | null | null | null | I 2 2 2 | 76.579;100.069;125.220;90.000;90.000;90.000 | 0.336273 | 5.00957 | 0.075572 | 442 | 2.059849 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-03-30 | 2017-05-31 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:46Z | ok | 3,824 | 3,731 | ok | inferred_graph_isomorphism | 50 | 50 | 53 | 1.207193 | 1.70205 | 0 | deposited_author_numbering | 3,731 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 60 | 15 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":5},{"protein_residue":"ARG372.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE369.A","interaction":"Vd... | 38 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 53 | 0.872347 | 1.037699 | 0 | 0 | 71 | 1.065344 | 0 | 1,101 | 0.888809 | 0 | 53 | 71 | 1,101 | 4 | 4 | 0.003534 | 0 | 0 | null | 0 | 0 | null | 48 | 224.399423 | 150.229223 | 1.493714 | 2.840975 | 0 | 21 | 2,704 | C | C | 1.7 | 1.7 | 3.4 | 3.092821 | 3.4 | 0.909653 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.004763 | null | null | null | complete | 2.327603 | null |
1.0.0 | 57 | exp:5vcc | experimental | experimental | 5VCC | CYP3A4 | P08684 | cyp3a4_5vcc_apo | null | null | structures/experimental/cyp3a4/5vcc.cif.gz | 8ca5a02ef653bd66ff3d1975bffec1b39d8917d6f9c47dc54956006d3a75587c | b4c16147ca536758fc33282bfa5b7bef683f85ddb2b0c5140d7cdc31d4ad8ff9 | https://files.rcsb.org/download/5VCC.pdb | mmCIF.gz | PDB | X-ray | 1.70 A | 752,166 | null | none | null | true | null | null | null | null | null | null | 0 | null | null | heme_only_no_eligible_ligand | none | null | null | null | null | null | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.307829 | NOT_APPLICABLE_NO_SELECTED_LIGAND | null | null | null | null | null | null | I 2 2 2 | 76.300;98.910;133.660;90.000;90.000;90.000 | 0.15233 | 1.615359 | 0.126459 | 442 | 2.3781 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-03-31 | 2017-05-31 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:48Z | not_applicable_no_selected_ligand | null | null | not_applicable_no_selected_ligand | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | null | null | [] | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | null | 16 | null | [] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | 0.000029 | null |
1.0.0 | 58 | exp:5vcd | experimental | experimental | 5VCD | CYP3A4 | P08684 | cyp3a4_5vcd_apo | null | null | structures/experimental/cyp3a4/5vcd.cif.gz | b1994c4faeb7822abc34a26c1e19d3858f5dcc82773152b385a9223003726d48 | 163b032c31a1b819fe9dba2147f5a9890e5ec655542dc40ad509f596da9749e5 | https://files.rcsb.org/download/5VCD.pdb | mmCIF.gz | PDB | X-ray | 1.95 A | 689,067 | null | none | null | true | null | null | null | null | null | null | 0 | null | null | heme_only_no_eligible_ligand | none | null | null | null | null | null | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.340321 | NOT_APPLICABLE_NO_SELECTED_LIGAND | null | null | null | null | null | null | I 2 2 2 | 76.460;99.660;132.890;90.000;90.000;90.000 | 0.209851 | 2.03805 | 0.171713 | 442 | 2.409226 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-03-31 | 2017-05-31 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:48Z | not_applicable_no_selected_ligand | null | null | not_applicable_no_selected_ligand | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | null | null | [] | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | null | 16 | null | [] | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | not_applicable_no_selected_ligand | 0.000007 | null |
1.0.0 | 59 | exp:5vce | experimental | experimental | 5VCE | CYP3A4 | P08684 | cyp3a4_5vce_rit | null | null | structures/experimental/cyp3a4/5vce.cif.gz | 382eec857e987da476d2fb5024e69f9485b2cff0008c96ad01fef5319afebfbe | 56f2fd4534a1114d870b43f18e8054830819cfd800306ed823cfa52ea6690ce6 | https://files.rcsb.org/download/5VCE.pdb | mmCIF.gz | PDB | X-ray | 2.20 A | 669,060 | RIT | primary_selected_ligand | RIT | true | RITONAVIR | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | C37H48N6O5S2 | 720.962 | 0 | 50 | 50 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | RIT | RIT | 1.965 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.621545 | PASS | 1 | 1,032 | null | null | null | null | I 2 2 2 | 77.370;100.710;129.220;90.000;90.000;90.000 | 0.209215 | 3.070986 | 0.160349 | 442 | 2.325414 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-03-31 | 2017-05-31 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:48Z | ok | 3,786 | 3,676 | ok | inferred_graph_isomorphism | 50 | 50 | 53 | 1.206515 | 1.700815 | 0 | deposited_author_numbering | 3,676 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 89 | 13 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG106.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":8},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE223.A","interaction":"H... | 54 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 53 | 0.871857 | 1.040794 | 0 | 0 | 71 | 1.0639 | 0 | 1,101 | 0.923009 | 0 | 53 | 71 | 1,101 | 4 | 4 | 0.00622 | 0 | 0 | null | 0 | 0 | null | 48 | 238.667955 | 150.229223 | 1.588692 | 2.41418 | 0 | 14 | 1,476 | O | N | 1.55 | 1.6 | 3.15 | 2.41418 | 3.15 | 0.766406 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.012542 | null | null | null | complete | 0.947806 | null |
1.0.0 | 60 | exp:5vcg | experimental | experimental | 5VCG | CYP3A4 | P08684 | cyp3a4_5vcg_08y | null | null | structures/experimental/cyp3a4/5vcg.cif.gz | c2e33c4364eb1404e3452f08f6d5b5c1619b6f315c8e45e89dbf847078875d29 | b3d294cd91aea589f9d7324666ac619251033b0dc9772267860dfe11dcce89f9 | https://files.rcsb.org/download/5VCG.pdb | mmCIF.gz | PDB | X-ray | 2.20 A | 683,721 | 08Y | primary_selected_ligand | 08Y | true | bromoergocryptine | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | C32H40BrN5O5 | 654.606 | 0 | 43 | 43 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 08Y | 08Y | 3.462 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.433811 | PASS | 1 | 816 | null | null | null | null | I 2 2 2 | 76.539;100.459;133.679;90.000;90.000;90.000 | 0.138774 | 5.30376 | 0.211655 | 442 | 2.30011 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-03-31 | 2017-05-31 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:09Z | ok | 3,899 | 3,714 | ok | inferred_graph_isomorphism | 43 | 43 | 49 | 1.223368 | 2.005732 | 0 | deposited_author_numbering | 3,714 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 74 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":3},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG106.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ARG372.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"H... | 52 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 49 | 0.937031 | 1.13164 | 0 | 0 | 79 | 1.092715 | 0 | 775 | 0.944942 | 0 | 49 | 79 | 775 | 1 | 1 | 0.000652 | 0 | 0 | null | 0 | 0 | null | 40 | 286.889097 | 154.545527 | 1.85634 | 3.004208 | 0 | 3 | 2,157 | C | C | 1.7 | 1.7 | 3.4 | 3.004208 | 3.4 | 0.883591 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006277 | null | null | null | complete | 4.603936 | null |
1.0.0 | 61 | exp:6bcz | experimental | experimental | 6BCZ | CYP3A4 | P08684 | cyp3a4_6bcz_d7y | null | null | structures/experimental/cyp3a4/6bcz.cif.gz | 965b76c58d10dd6a01f4c9d8786255e8c4cf77fd7dfa0da07301ff7600a20ad8 | c63e3d7bb0cef466a8f2d5fef3585242a6604c2c568c9ca306c7a42c6c7a2370 | https://files.rcsb.org/download/6BCZ.pdb | mmCIF.gz | PDB | X-ray | 2.23 A | 676,674 | D7Y | primary_selected_ligand | D7Y | true | tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | CC(C)N[C@@H](CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 | C19H32N4O3S | 396.557 | 0 | 27 | 27 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | D7Y | D7Y | 2.282 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.379791 | PASS | 1 | 453 | null | null | null | null | I 2 2 2 | 77.369;101.160;128.090;90.000;90.000;90.000 | 0.187586 | 5.298091 | 0.106766 | 442 | 2.338135 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-20 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:14Z | ok | 3,789 | 3,708 | ok | inferred_graph_isomorphism | 27 | 27 | 27 | 1.228217 | 1.877484 | 0 | deposited_author_numbering | 3,708 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 9 | 6 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG372.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE304.A","interaction":"Vd... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 27 | 0.983892 | 1.082059 | 0 | 0 | 35 | 1.060131 | 0 | 289 | 0.925811 | 0 | 27 | 35 | 289 | 1 | 1 | 0.009539 | 0 | 0 | null | 0 | 0 | null | 32 | 139.327285 | 46.635884 | 2.987555 | 2.898236 | 0 | 18 | 2,158 | O | C | 1.55 | 1.7 | 3.25 | 2.99777 | 3.25 | 0.922391 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005376 | null | null | null | complete | 1.869613 | null |
1.0.0 | 62 | exp:6bd5 | experimental | experimental | 6BD5 | CYP3A4 | P08684 | cyp3a4_6bd5_d7m | null | null | structures/experimental/cyp3a4/6bd5.cif.gz | 8be9f9da9a1158d7cfeec3aa6fe604ea6dd61b9d3be0071483e5e6b98cb29656 | 0491929c0135d58d47d5e3f1871f3deb528ce58b91b0ca2f42546beba1d89769 | https://files.rcsb.org/download/6BD5.pdb | mmCIF.gz | PDB | X-ray | 2.50 A | 669,951 | D7M | primary_selected_ligand | D7M | true | tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | CC(C)(C)OC(=O)NCCSC[C@H](NC1CCCC1)C(=O)NCc1cccnc1 | C21H34N4O3S | 422.595 | 0 | 29 | 29 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | D7M | D7M | 2.26 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.416657 | PASS | 1 | 473 | null | null | null | null | I 2 2 2 | 77.449;101.950;129.180;90.000;90.000;90.000 | 0.392043 | 5.210494 | 0.261639 | 442 | 2.513171 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-21 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:16Z | ok | 3,747 | 3,675 | ok | inferred_graph_isomorphism | 29 | 29 | 30 | 1.260854 | 1.931427 | 0 | deposited_author_numbering | 3,675 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 12 | 5 | [{"protein_residue":"GLU374.A","interaction":"VdWContact","count":4},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE304.A","interaction":"VdWContact","count":4},{"protein_residue":"SER119.A","interaction":"Vd... | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 30 | 0.983238 | 1.059043 | 0 | 0 | 39 | 1.081796 | 0 | 337 | 0.987733 | 0 | 30 | 39 | 337 | 1 | 1 | 0.010016 | 0 | 0 | null | 0 | 0 | null | 34 | 135.506482 | 54.706056 | 2.476992 | 3.213499 | 0 | 18 | 2,125 | C | C | 1.7 | 1.7 | 3.4 | 3.297617 | 3.4 | 0.969887 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002681 | null | null | null | complete | 1.786592 | null |
1.0.0 | 63 | exp:6bd6 | experimental | experimental | 6BD6 | CYP3A4 | P08684 | cyp3a4_6bd6_80k | null | null | structures/experimental/cyp3a4/6bd6.cif.gz | 21ac0421e92fe25bb3bd6d8a34228300e405a9c9bb1f98a384233525c785dfe3 | 83916b388c61f85629ed30f56523745ac64e0efe4f1e3b850a04012714e6ea44 | https://files.rcsb.org/download/6BD6.pdb | mmCIF.gz | PDB | X-ray | 2.50 A | 656,181 | 80K | primary_selected_ligand | 80K | true | tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | CC(C)(C)OC(=O)NCCSC[C@@H](Nc1ccccc1)C(=O)NCc1cccnc1 | C22H30N4O3S | 430.574 | 0 | 30 | 30 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | 80K | 80K | 2.231 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.525797 | PASS | 1 | 523 | null | null | null | null | I 2 2 2 | 77.069;101.440;127.490;90.000;90.000;90.000 | 0.37828 | 5.423905 | 0.285995 | 442 | 2.366966 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-21 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:17Z | ok | 3,746 | 3,673 | ok | inferred_graph_isomorphism | 30 | 30 | 31 | 1.256043 | 1.948433 | 0 | deposited_author_numbering | 3,673 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 62 | 8 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE300.A","interaction":"Hydrophobic","count":2},{"protein_residue":"LEU210.A","interaction":"Hydrophobic","count":2},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":6},{"protein_residue":"PHE108.A","interaction":... | 52 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 8 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 31 | 0.981395 | 1.070053 | 0 | 0 | 40 | 1.084168 | 0 | 364 | 0.826065 | 0 | 31 | 40 | 364 | 2 | 2 | 0.003503 | 0 | 0 | null | 0 | 0 | null | 30 | 112.176572 | 49.244774 | 2.277939 | 2.746952 | 0 | 21 | 722 | O | O | 1.55 | 1.55 | 3.1 | 2.746952 | 3.1 | 0.886114 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.0045 | null | null | null | complete | 2.343368 | null |
1.0.0 | 64 | exp:6bd7 | experimental | experimental | 6BD7 | CYP3A4 | P08684 | cyp3a4_6bd7_d7j | null | null | structures/experimental/cyp3a4/6bd7.cif.gz | 82dc2f3a032fd0d3c32eef36b454ad945c731c431ddf4b9d132cf5b044addfcb | 977b943fd5570b825084fcc64c97fefca058c9bdf5c747bef2e1107b519f92cf | https://files.rcsb.org/download/6BD7.pdb | mmCIF.gz | PDB | X-ray | 2.42 A | 673,434 | D7J | primary_selected_ligand | D7J | true | tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 | C26H38N4O3S | 486.682 | 0 | 34 | 34 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | D7J | D7J | 2.212 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.402266 | PASS | 1 | 501 | null | null | null | null | I 2 2 2 | 77.559;102.800;128.570;90.000;90.000;90.000 | 0.376652 | 1.113702 | 0.337499 | 442 | 2.285809 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-21 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:20Z | ok | 3,797 | 3,720 | ok | inferred_graph_isomorphism | 34 | 34 | 35 | 1.204323 | 1.847428 | 0 | deposited_author_numbering | 3,720 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 23 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG212.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":2},{"protein_residue":"GLU374.A","interaction":"VdWContact","count":3},{"protein_residue":"ILE120.A","interaction":"V... | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 35 | 0.956191 | 1.074358 | 0 | 0 | 46 | 1.105231 | 0 | 480 | 0.921253 | 0 | 35 | 46 | 480 | 2 | 2 | 0.014729 | 0 | 0 | null | 0 | 0 | null | 38 | 198.705765 | 62.452929 | 3.181688 | 2.450753 | 0 | 25 | 728 | O | O | 1.55 | 1.55 | 3.1 | 2.450753 | 3.1 | 0.790565 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.008061 | null | null | null | complete | 2.30667 | null |
1.0.0 | 65 | exp:6bd8 | experimental | experimental | 6BD8 | CYP3A4 | P08684 | cyp3a4_6bd8_d81 | null | null | structures/experimental/cyp3a4/6bd8.cif.gz | 817895b4ddaab11d456018af59235d96dcf80e2a9f19b616b34c24e970b586ee | 107fe30ccaaba01a56da0da80b1e2c954509d2c0158ab35abf603682a9fba31f | https://files.rcsb.org/download/6BD8.pdb | mmCIF.gz | PDB | X-ray | 2.38 A | 667,521 | D81 | primary_selected_ligand | D81 | true | S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide | C=C(N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc1cccnc1)Cc1ccccc1)OC(C)(C)C | C29H42N4O2S | 510.748 | 0 | 36 | 36 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | D81 | D81 | 2.135 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.510981 | PASS | 1 | 579 | null | null | null | null | I 2 2 2 | 75.740;101.290;123.610;90.000;90.000;90.000 | 0.300941 | 2.790716 | 0.195272 | 442 | 2.478194 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-21 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:22Z | ok | 3,756 | 3,675 | ok | inferred_graph_isomorphism | 36 | 36 | 38 | 1.179435 | 1.918706 | 0 | deposited_author_numbering | 3,675 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 38 | 9 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU211.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE213.A","interaction":"V... | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 38 | 0.945099 | 1.0558 | 0 | 0 | 50 | 1.078345 | 0 | 542 | 0.952587 | 0 | 38 | 50 | 542 | 2 | 2 | 0.007439 | 0 | 0 | null | 0 | 0 | null | 42 | 214.300305 | 73.806085 | 2.903559 | 2.74452 | 0 | 15 | 718 | O | O | 1.55 | 1.55 | 3.1 | 2.74452 | 3.1 | 0.885329 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006209 | null | null | null | complete | 3.782275 | null |
1.0.0 | 66 | exp:6bdh | experimental | experimental | 6BDH | CYP3A4 | P08684 | cyp3a4_6bdh_dev | null | null | structures/experimental/cyp3a4/6bdh.cif.gz | ed15537b17e1aaead6ee4193178c999d57f569f5f9e6c713cbb79a17f7b7d0ee | e9553f114a0a7982b4f61abf97f745cf9b6b0ec1dd70deed8c4784f5550b3dc1 | https://files.rcsb.org/download/6BDH.pdb | mmCIF.gz | PDB | X-ray | 2.25 A | 641,358 | DEV | primary_selected_ligand | DEV | true | tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1 | C29H36N4O3S | 520.699 | 0 | 37 | 37 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | DEV | DEV | 2.374 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.757867 | PASS | 1 | 515 | null | null | null | null | I 2 2 2 | 76.370;99.880;125.930;90.000;90.000;90.000 | 0.359149 | 3.599004 | 0.336103 | 442 | 2.379671 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-23 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:26Z | ok | 3,626 | 3,516 | ok | inferred_graph_isomorphism | 37 | 37 | 39 | 1.224675 | 1.890214 | 0 | deposited_author_numbering | 3,516 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 46 | 8 | [{"protein_residue":"ILE300.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ILE369.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU482.A","interaction":"VdWContact","count":2},{"protein_residue":"MET114.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"H... | 36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.977023 | 1.075457 | 0 | 0 | 51 | 1.105974 | 0 | 576 | 0.954388 | 0 | 39 | 51 | 576 | 3 | 3 | 0.007476 | 0 | 0 | null | 0 | 0 | null | 36 | 148.342978 | 65.791654 | 2.254739 | 2.734319 | 0 | 21 | 722 | O | O | 1.55 | 1.55 | 3.1 | 2.734319 | 3.1 | 0.882039 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003634 | null | null | null | complete | 2.330771 | null |
1.0.0 | 67 | exp:6bdi | experimental | experimental | 6BDI | CYP3A4 | P08684 | cyp3a4_6bdi_dej | null | null | structures/experimental/cyp3a4/6bdi.cif.gz | 0725a93f15655a3113c3cb956959f6cf578cfa358366a1cb5f4eb3a0a7e80438 | c900d0e60c08b5a4c8c548f5e21dc9e767792351ab7c38bd8586d3116cb0836d | https://files.rcsb.org/download/6BDI.pdb | mmCIF.gz | PDB | X-ray | 2.57 A | 681,453 | DEJ | primary_selected_ligand | DEJ | true | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 | C28H39N5O3S | 525.719 | 0 | 37 | 74 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | DEJ | DEJ | 2.271 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.370368 | PASS | 1 | 557 | null | null | null | null | I 2 2 2 | 77.610;102.430;127.760;90.000;90.000;90.000 | 0.338154 | 2.824857 | 0.306341 | 442 | 2.467888 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-23 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:28Z | ok | 3,802 | 3,721 | ok | inferred_graph_isomorphism | 37 | 37 | 39 | 1.254741 | 1.911664 | 0 | deposited_author_numbering | 3,721 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 26 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG372.A","interaction":"HB... | 8 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 17 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.981552 | 1.072998 | 0 | 0 | 53 | 1.065011 | 0 | 574 | 0.894332 | 0 | 39 | 53 | 574 | 2 | 2 | 0.011737 | 0 | 0 | null | 0 | 0 | null | 39 | 238.481971 | 100.479814 | 2.373432 | 2.37201 | 0 | 28 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.37201 | 3.1 | 0.765164 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.009346 | null | null | null | complete | 3.420227 | null |
1.0.0 | 68 | exp:6bdk | experimental | experimental | 6BDK | CYP3A4 | P08684 | cyp3a4_6bdk_dj1 | null | null | structures/experimental/cyp3a4/6bdk.cif.gz | fde28ce331a48871b260493dff4e2261f1666abb14b63a5338fb0de8af56d1b4 | 42eaa9895da9a1165c66141bb8d954a1b684b7bd3ac2c9dd46050b524a8d1710 | https://files.rcsb.org/download/6BDK.pdb | mmCIF.gz | PDB | X-ray | 2.67 A | 672,948 | DJ1 | primary_selected_ligand | DJ1 | true | tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12 | C30H41N5O3S | 551.757 | 0 | 39 | 39 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | DJ1 | DJ1 | 2.368 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.359964 | PASS | 1 | 623 | null | null | null | null | I 2 2 2 | 77.479;102.390;127.760;90.000;90.000;90.000 | 0.263978 | 1.306645 | 0.220464 | 442 | 2.369859 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-23 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:32Z | ok | 3,792 | 3,710 | ok | inferred_graph_isomorphism | 39 | 39 | 42 | 1.176451 | 1.79885 | 0 | deposited_author_numbering | 3,710 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 44 | 10 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":5},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":5},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE369.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE108.A","interaction":"Vd... | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 42 | 0.942708 | 1.061671 | 0 | 0 | 57 | 1.075336 | 0 | 642 | 0.849137 | 0 | 42 | 57 | 642 | 2 | 2 | 0.008526 | 0 | 0 | null | 0 | 0 | null | 41 | 253.664863 | 109.736952 | 2.311572 | 2.467624 | 0 | 20 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.467624 | 3.1 | 0.796008 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.007316 | null | null | null | complete | 3.363672 | null |
1.0.0 | 69 | exp:6bdm | experimental | experimental | 6BDM | CYP3A4 | P08684 | cyp3a4_6bdm_y83 | null | null | structures/experimental/cyp3a4/6bdm.cif.gz | 5936c924f61898f5e659f5f65892e5d99a12a2dbd54df8bc0a870c356dec2533 | 4166131dd7911d3d724fb1094f68daec33916b9feacad73c0d7f3b814895b9cd | https://files.rcsb.org/download/6BDM.pdb | mmCIF.gz | PDB | X-ray | 2.60 A | 662,904 | Y83 | primary_selected_ligand | Y83 | true | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12 | C31H37N5O3S | 559.736 | 0 | 40 | 40 | true | chemistry_pass | selected_nearest_heme_completed_pilot | completed 10-PDB pilot ligand; deposited selected CCD restored from truth-validation ledger | Y83 | Y83 | 2.212 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.587588 | PASS | 1 | 601 | null | null | null | null | I 2 2 2 | 77.290;101.410;127.370;90.000;90.000;90.000 | 0.350433 | 2.178061 | 0.345152 | 442 | 2.441823 | ground_truth_all_current_uniprot_pdb_crossrefs | 2017-10-23 | 2017-12-13 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:35Z | ok | 3,745 | 3,662 | ok | inferred_graph_isomorphism | 40 | 40 | 43 | 1.235236 | 1.858671 | 0 | deposited_author_numbering | 3,662 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 62 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":5},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE300.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ILE301.A","interaction":"H... | 44 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 16 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 43 | 0.989814 | 1.058661 | 0 | 0 | 58 | 1.068853 | 0 | 679 | 0.830547 | 0 | 43 | 58 | 679 | 3 | 3 | 0.008061 | 0 | 0 | null | 0 | 0 | null | 37 | 199.376981 | 103.135814 | 1.93315 | 2.527362 | 0 | 21 | 722 | O | O | 1.55 | 1.55 | 3.1 | 2.527362 | 3.1 | 0.815278 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006101 | null | null | null | complete | 3.639863 | null |
1.0.0 | 70 | exp:6da2 | experimental | experimental | 6DA2 | CYP3A4 | P08684 | cyp3a4_6da2_g0d | null | null | structures/experimental/cyp3a4/6da2.cif.gz | e67100a5e5bfa3e4c945922f1ffe071c5f2013dab44a6375496a3ea9a0f3ab2d | 069dc80d579a0e8a56d5de64b5707de08b80002996ac05d0a8a2774ecda689b3 | https://files.rcsb.org/download/6DA2.pdb | mmCIF.gz | PDB | X-ray | 2.65 A | 653,994 | G0D | primary_selected_ligand | G0D | true | tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1 | C29H35N3O3S | 505.684 | 0 | 36 | 36 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | G0D | G0D | 2.376 | A | 603 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.391661 | PASS | 1 | 509 | null | null | null | null | I 2 2 2 | 76.558;101.620;127.130;90.000;90.000;90.000 | 0.242214 | 3.868366 | 0.257678 | 442 | 2.375267 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:39Z | ok | 3,732 | 3,647 | ok | inferred_graph_isomorphism | 36 | 36 | 38 | 1.208792 | 1.945073 | 0 | deposited_author_numbering | 3,647 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 35 | 8 | [{"protein_residue":"ARG105.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"H... | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 38 | 0.968624 | 1.08705 | 0 | 0 | 50 | 1.10146 | 0 | 542 | 0.897875 | 0 | 38 | 50 | 542 | 3 | 3 | 0.015994 | 0 | 0 | null | 0 | 0 | null | 35 | 179.83347 | 61.39376 | 2.929182 | 3.099559 | 0 | 11 | 727 | C | C | 1.7 | 1.7 | 3.4 | 3.21753 | 3.4 | 0.946332 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005028 | null | null | null | complete | 1.445999 | null |
1.0.0 | 71 | exp:6da3 | experimental | experimental | 6DA3 | CYP3A4 | P08684 | cyp3a4_6da3_g0d | null | null | structures/experimental/cyp3a4/6da3.cif.gz | 7cdb78d9844ea9678283929cf09335e1b9b314173fa80e195af754d62cc66e18 | 371065f632209fd07f15b2af34c95cb9377c41b14e74e04e39b21b24dce2f560 | https://files.rcsb.org/download/6DA3.pdb | mmCIF.gz | PDB | X-ray | 2.37 A | 647,676 | G0D | primary_selected_ligand | G0D | true | tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1 | C29H35N3O3S | 505.684 | 0 | 36 | 36 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | G0D | G0D | 2.258 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.425295 | PASS | 1 | 430 | null | null | null | null | I 2 2 2 | 76.889;102.040;127.040;90.000;90.000;90.000 | 0.395883 | 4.384611 | 0.260819 | 442 | 2.313795 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:40Z | ok | 3,699 | 3,612 | ok | inferred_graph_isomorphism | 36 | 36 | 38 | 1.228537 | 1.931089 | 0 | deposited_author_numbering | 3,612 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 51 | 5 | [{"protein_residue":"ILE301.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":6},{"protein_residue":"PHE241.A","interaction":"Hydrophobic","count":10},{"protein_residue":"PHE241.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE304.A","interaction":... | 44 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 38 | 0.957538 | 1.068644 | 0 | 0 | 50 | 1.104785 | 0 | 542 | 1.003721 | 0 | 38 | 50 | 542 | 3 | 3 | 0.004623 | 0 | 0 | null | 0 | 0 | null | 35 | 133.837938 | 61.39376 | 2.179993 | 2.544971 | 0 | 20 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.544971 | 3.1 | 0.820959 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.00473 | null | null | null | complete | 0.904987 | null |
1.0.0 | 72 | exp:6da5 | experimental | experimental | 6DA5 | CYP3A4 | P08684 | cyp3a4_6da5_g1j | null | null | structures/experimental/cyp3a4/6da5.cif.gz | 3b017f03af445d58bde9f2778434e53936407a2ea5e4250aef836b4d3f2e6442 | 389d682f5756d77a88b312e580c84625c9b66613976e738a4aca1200fb1bd554 | https://files.rcsb.org/download/6DA5.pdb | mmCIF.gz | PDB | X-ray | 2.25 A | 652,698 | G1J | primary_selected_ligand | G1J | true | tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1 | C29H35N3O3S | 505.684 | 0 | 36 | 36 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | G1J | G1J | 2.218 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.419167 | PASS | 1 | 442 | null | null | null | null | I 2 2 2 | 76.359;101.730;125.540;90.000;90.000;90.000 | 0.400168 | 3.139527 | 0.309104 | 442 | 2.249411 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:41Z | ok | 3,704 | 3,620 | ok | inferred_graph_isomorphism | 36 | 36 | 38 | 1.178868 | 1.853964 | 0 | deposited_author_numbering | 3,620 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 57 | 5 | [{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":4},{"protein_residue":"PHE241.A","interaction":"Hydrophobic","count":9},{"protein_residue":"PHE304.A","interaction":"Hydrophobic","count":33},{"protein_residue":"PHE304.A","interaction"... | 46 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 38 | 0.944645 | 1.068421 | 0 | 0 | 50 | 1.132429 | 0 | 542 | 0.886829 | 0 | 38 | 50 | 542 | 3 | 3 | 0.009151 | 0 | 0 | null | 0 | 0 | null | 35 | 219.310483 | 61.191717 | 3.58399 | 2.627736 | 0 | 20 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.627736 | 3.1 | 0.847657 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006286 | null | null | null | complete | 1.707355 | null |
1.0.0 | 73 | exp:6da8 | experimental | experimental | 6DA8 | CYP3A4 | P08684 | cyp3a4_6da8_g0j | null | null | structures/experimental/cyp3a4/6da8.cif.gz | 970c96841cf8bdbad9e4eb0107d95a1f821e27d820a86eb33ee1176ee1e0acea | 26fc42984444b7ea02e46ee400aa7d623206251ec1faf0583a0e3e4223997f65 | https://files.rcsb.org/download/6DA8.pdb | mmCIF.gz | PDB | X-ray | 2.80 A | 648,567 | G0J | primary_selected_ligand | G0J | true | Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide | CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1 | C29H36N4O3 | 488.632 | 0 | 36 | 36 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | G0J | G0J | 2.405 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.472886 | PASS | 1 | 389 | null | null | null | null | I 2 2 2 | 76.250;101.680;126.240;90.000;90.000;90.000 | 0.477092 | 3.331303 | 0.468893 | 442 | 2.441318 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:43Z | ok | 3,699 | 3,620 | ok | inferred_graph_isomorphism | 36 | 36 | 38 | 1.159166 | 1.650065 | 0 | deposited_author_numbering | 3,620 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 28 | 4 | [{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE108.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE241.A","interaction":"Hydrophobic","count":8},{"protein_residue":"PHE241.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE304.A","interaction":"... | 23 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 38 | 0.928858 | 1.08272 | 0 | 0 | 50 | 1.112491 | 0 | 542 | 0.902509 | 0 | 38 | 50 | 542 | 3 | 3 | 0.004032 | 0 | 0 | null | 0 | 0 | null | 36 | 174.925381 | 65.839968 | 2.656827 | 2.873873 | 0 | 20 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.873873 | 3.1 | 0.927056 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.001882 | null | null | null | complete | 1.675265 | null |
1.0.0 | 74 | exp:6daa | experimental | experimental | 6DAA | CYP3A4 | P08684 | cyp3a4_6daa_g0m | null | null | structures/experimental/cyp3a4/6daa.cif.gz | 2b954734190834b36978c2364f6380b00c81e80ed6ac07253e91378024698453 | fb9b2e872d72aeaeea363894e2dc4a6d467b0a24034c09817eae2ad45c7e1e04 | https://files.rcsb.org/download/6DAA.pdb | mmCIF.gz | PDB | X-ray | 2.15 A | 652,374 | G0M | primary_selected_ligand | G0M | true | tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1 | C29H35N3O3S | 505.684 | 0 | 36 | 36 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | G0M | G0M | 2.248 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.421151 | PASS | 1 | 372 | null | null | null | null | I 2 2 2 | 76.329;101.920;126.220;90.000;90.000;90.000 | 0.369034 | 5.033816 | 0.346784 | 442 | 2.41153 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:44Z | ok | 3,719 | 3,620 | ok | inferred_graph_isomorphism | 36 | 36 | 38 | 1.200021 | 1.916259 | 0 | deposited_author_numbering | 3,620 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 50 | 5 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE241.A","interaction":"Hydrophobic","count":10},{"protein_residue":"PHE241.A","interaction":"VdWContact","count":4},{"protein_residue":"PHE304.A","interaction":... | 41 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 8 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 38 | 0.942396 | 1.098762 | 0 | 0 | 50 | 1.130069 | 0 | 542 | 0.952472 | 0 | 38 | 50 | 542 | 3 | 3 | 0.01168 | 0 | 0 | null | 0 | 0 | null | 35 | 222.351297 | 62.417398 | 3.562329 | 2.550303 | 0 | 20 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.550303 | 3.1 | 0.822678 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.004519 | null | null | null | complete | 1.497077 | null |
1.0.0 | 75 | exp:6dab | experimental | experimental | 6DAB | CYP3A4 | P08684 | cyp3a4_6dab_g0v | null | null | structures/experimental/cyp3a4/6dab.cif.gz | f9757431e423e55f2edd904fad5b15c4dcf00de8e8ed398d05506abce1e61122 | e76f061885b0d44abf27c314c0ced3c7a2e532fbe9968137cba29a1116e0c916 | https://files.rcsb.org/download/6DAB.pdb | mmCIF.gz | PDB | X-ray | 2.35 A | 632,367 | G0V | primary_selected_ligand | G0V | true | tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1 | C30H37N3O3S | 519.711 | 0 | 37 | 37 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | G0V | G0V | 2.206 | A | 603 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.910504 | PASS | 1 | 394 | null | null | null | null | I 2 2 2 | 77.199;101.119;126.050;90.000;90.000;90.000 | 0.228737 | 4.704958 | 0.262858 | 442 | 2.34044 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:46Z | ok | 3,594 | 3,497 | ok | inferred_graph_isomorphism | 37 | 37 | 39 | 1.252724 | 1.903014 | 0 | deposited_author_numbering | 3,497 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 47 | 6 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":6},{"protein_residue":"PHE108.A","interaction":"VdWContact","count":3},{"protein_residue":"PHE241.A","interaction":"H... | 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.975082 | 1.077783 | 0 | 0 | 51 | 1.149181 | 0 | 576 | 0.937832 | 0 | 39 | 51 | 576 | 3 | 3 | 0.009001 | 0 | 0 | null | 0 | 0 | null | 37 | 177.303927 | 62.51727 | 2.836079 | 3.018797 | 0 | 11 | 718 | C | O | 1.7 | 1.55 | 3.25 | 3.018797 | 3.25 | 0.928861 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003833 | null | null | null | complete | 1.599566 | null |
1.0.0 | 76 | exp:6dac | experimental | experimental | 6DAC | CYP3A4 | P08684 | cyp3a4_6dac_fzv | null | null | structures/experimental/cyp3a4/6dac.cif.gz | 597d2bba26fa8f37f4a4b76aee8754ad9f579fc2d20e71ae9fe99f77a046577b | c8bae19e2710634e979bdc30c5406cb89acf58a6aa491ae8b78511cdbcd52343 | https://files.rcsb.org/download/6DAC.pdb | mmCIF.gz | PDB | X-ray | 2.55 A | 659,745 | FZV | primary_selected_ligand | FZV | true | tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1 | C30H37N3O3S | 519.711 | 0 | 37 | 37 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | FZV | FZV | 2.451 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.365935 | PASS | 1 | 496 | null | null | null | null | I 2 2 2 | 76.889;101.080;126.319;90.000;90.000;90.000 | 0.267633 | 3.740168 | 0.248041 | 442 | 2.382032 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:48Z | ok | 3,751 | 3,662 | ok | inferred_graph_isomorphism | 37 | 37 | 39 | 1.245765 | 1.824425 | 0 | deposited_author_numbering | 3,662 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 55 | 6 | [{"protein_residue":"ILE301.A","interaction":"VdWContact","count":4},{"protein_residue":"MET371.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE215.A","interaction":"VdWContact","count":7},{"protein_residue":"PHE241.A","interaction":"Hydrophobic","count":16},{"protein_residue":"PHE241.A","interaction":"... | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | false | 16 | 1 | ["minimum_distance_to_protein"] | true | true | false | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.981226 | 1.074384 | 0 | 0 | 51 | 1.092559 | 0 | 576 | 0.780282 | 0 | 39 | 51 | 576 | 3 | 3 | 0.008183 | 0 | 0 | null | 0 | 0 | null | 37 | 216.664334 | 61.536749 | 3.520893 | 2.222746 | 3 | 16 | 1,684 | C | C | 1.7 | 1.7 | 3.4 | 2.222746 | 3.4 | 0.653749 | true | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.018157 | null | null | null | complete | 1.439517 | null |
1.0.0 | 77 | exp:6dag | experimental | experimental | 6DAG | CYP3A4 | P08684 | cyp3a4_6dag_g0y | null | null | structures/experimental/cyp3a4/6dag.cif.gz | 5410eaf67a633692653366208671080137597aa611f71e983748daf70747c9ac | 1afbe7150333f636638b1e626ea2862b508891b54ec92af69e2ef91c3f40cdd3 | https://files.rcsb.org/download/6DAG.pdb | mmCIF.gz | PDB | X-ray | 2.80 A | 649,458 | G0Y | primary_selected_ligand | G0Y | true | tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1 | C30H37N3O3S | 519.711 | 0 | 37 | 37 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | G0Y | G0Y | 2.248 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.475764 | PASS | 1 | 605 | null | null | null | null | I 2 2 2 | 76.789;102.350;125.560;90.000;90.000;90.000 | 0.473508 | 5.083531 | 0.463759 | 442 | 2.360156 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:49Z | ok | 3,700 | 3,620 | ok | inferred_graph_isomorphism | 37 | 37 | 39 | 1.230457 | 1.872831 | 0 | deposited_author_numbering | 3,620 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 65 | 7 | [{"protein_residue":"ARG105.A","interaction":"VdWContact","count":4},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":8},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":2},{"protein_residue":"PHE108.A","interaction":"V... | 37 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 27 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.961524 | 1.072154 | 0 | 0 | 51 | 1.092149 | 0 | 576 | 0.916818 | 0 | 39 | 51 | 576 | 3 | 3 | 0.016269 | 0 | 0 | null | 0 | 0 | null | 37 | 242.7484 | 62.777567 | 3.866802 | 2.541714 | 0 | 0 | 657 | C | C | 1.7 | 1.7 | 3.4 | 2.60727 | 3.4 | 0.766844 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.014782 | null | null | null | complete | 1.116597 | null |
1.0.0 | 78 | exp:6daj | experimental | experimental | 6DAJ | CYP3A4 | P08684 | cyp3a4_6daj_fzv | null | null | structures/experimental/cyp3a4/6daj.cif.gz | f3a6b5c918e68c0d61ae99ba739946c587a389f5497555c025c17caf72259a8d | cb2d3ab8ef566bbdc7a966f1705531660bbfb12eb55138fec25e2b1556ed1d3a | https://files.rcsb.org/download/6DAJ.pdb | mmCIF.gz | PDB | X-ray | 2.45 A | 653,022 | FZV | primary_selected_ligand | FZV | true | tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1 | C30H37N3O3S | 519.711 | 0 | 37 | 37 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | FZV | FZV | 2.309 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.438271 | PASS | 1 | 447 | null | null | null | null | I 2 2 2 | 76.639;101.810;125.760;90.000;90.000;90.000 | 0.335123 | 4.019048 | 0.417336 | 442 | 2.329939 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:50Z | ok | 3,709 | 3,613 | ok | inferred_graph_isomorphism | 37 | 37 | 39 | 1.280107 | 1.920505 | 0 | deposited_author_numbering | 3,613 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 52 | 6 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":1},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":7},{"protein_residue":"PHE108.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE241.A","interaction":"... | 43 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 8 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.985558 | 1.055601 | 0 | 0 | 51 | 1.06242 | 0 | 576 | 0.959678 | 0 | 39 | 51 | 576 | 3 | 3 | 0.008439 | 0 | 0 | null | 0 | 0 | null | 37 | 141.71532 | 61.536749 | 2.302938 | 2.987189 | 0 | 20 | 728 | O | O | 1.55 | 1.55 | 3.1 | 2.987189 | 3.1 | 0.963609 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002753 | null | null | null | complete | 0.60328 | null |
1.0.0 | 79 | exp:6dal | experimental | experimental | 6DAL | CYP3A4 | P08684 | cyp3a4_6dal_g1d | null | null | structures/experimental/cyp3a4/6dal.cif.gz | ed6690343c0ee0b9d61937c8368c58d637f98a3d5758569a2ec2cab452e60913 | 1fb07749dc92b746ab874056cba578d257e6ef028b95b6c84f06af747b83cb3b | https://files.rcsb.org/download/6DAL.pdb | mmCIF.gz | PDB | X-ray | 2.65 A | 654,237 | G1D | primary_selected_ligand | G1D | true | Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide | CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1 | C30H38N4O3 | 502.659 | 0 | 37 | 37 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | G1D | G1D | 2.245 | A | 603 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.39555 | PASS | 1 | 556 | null | null | null | null | I 2 2 2 | 76.558;101.620;127.130;90.000;90.000;90.000 | 0.303614 | 3.966587 | 0.271259 | 442 | 2.29588 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-05-01 | 2019-04-03 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:51Z | ok | 3,729 | 3,643 | ok | inferred_graph_isomorphism | 37 | 37 | 39 | 1.230563 | 1.621143 | 0 | deposited_author_numbering | 3,643 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 44 | 7 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":3},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":3},{"protein_residue":"PHE108.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE241.A","interaction":"Hy... | 27 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 16 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.947714 | 1.079741 | 0 | 0 | 51 | 1.07701 | 0 | 576 | 0.770015 | 0 | 39 | 51 | 576 | 3 | 3 | 0.013593 | 0 | 0 | null | 0 | 0 | null | 38 | 173.889739 | 65.498591 | 2.654862 | 2.982876 | 0 | 0 | 635 | C | O | 1.7 | 1.55 | 3.25 | 2.982876 | 3.25 | 0.917808 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005105 | null | null | null | complete | 0.993705 | null |
1.0.0 | 80 | exp:6ma6 | experimental | experimental | 6MA6 | CYP3A4 | P08684 | cyp3a4_6ma6_myt | null | null | structures/experimental/cyp3a4/6ma6.cif.gz | 184c11c2a7d8e2d0885be82d5b8c538631af9afc52351daf4ac89ec50a9bf31a | 2e12ec5b0ce1cb4ef64781f0ddad3c49e352371274f281e97d677e09ededbafc | https://files.rcsb.org/download/6MA6.pdb | mmCIF.gz | PDB | X-ray | 2.18 A | 693,927 | MYT | primary_selected_ligand | MYT | true | METYRAPONE | CC(C)(C(=O)c1cccnc1)c1cccnc1 | C14H14N2O | 226.279 | 0 | 17 | 17 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | MYT | MYT | 2.306 | A | 603 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.390148 | PASS | 1 | 241 | null | null | null | null | I 2 2 2 | 76.935;101.457;127.406;90.000;90.000;90.000 | 0.217751 | 5.224402 | 0.259945 | 442 | 2.337796 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-08-26 | 2019-01-16 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:09Z | ok | 3,900 | 3,751 | ok | inferred_graph_isomorphism | 17 | 17 | 18 | 1.31647 | 1.618445 | 0 | deposited_author_numbering | 3,751 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 3 | 2 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"THR309.A","interaction":"VdWContact","count":2}] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 18 | 0.986066 | 1.081848 | 0 | 0 | 25 | 1.069904 | 0 | 93 | 0.995224 | 0 | 18 | 25 | 93 | 2 | 2 | 0.011654 | 0 | 0 | null | 0 | 0 | null | 14 | 65.500169 | 41.397135 | 1.582239 | 3.276873 | 0 | 13 | 2,231 | C | C | 1.7 | 1.7 | 3.4 | 3.282049 | 3.4 | 0.965309 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002366 | null | null | null | complete | 2.645916 | null |
1.0.0 | 81 | exp:6ma7 | experimental | experimental | 6MA7 | CYP3A4 | P08684 | cyp3a4_6ma7_tpf | null | null | structures/experimental/cyp3a4/6ma7.cif.gz | dca78cf37975b1fe28d5515051bf44f60ed4a6903ac1254c9eeee42d689a9d4a | ca0ba4416c692ad958e8cefc108333fbaba3322a2c4d3401fd92ed1105bffd10 | https://files.rcsb.org/download/6MA7.pdb | mmCIF.gz | PDB | X-ray | 2.09 A | 677,241 | TPF | primary_selected_ligand | TPF | true | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | C13H12F2N6O | 306.276 | 0 | 22 | 22 | true | chemistry_pass | selected_nearest_heme_completed_pilot | completed 10-PDB pilot ligand; deposited selected CCD restored from truth-validation ledger | TPF | TPF | 2.198 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.387387 | PASS | 1 | 280 | null | null | null | null | I 2 2 2 | 76.378;101.310;127.319;90.000;90.000;90.000 | 0.533435 | 4.460155 | 0.42625 | 442 | 2.399171 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-08-26 | 2019-01-16 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:12Z | ok | 3,882 | 3,720 | ok | inferred_graph_isomorphism | 22 | 22 | 24 | 1.316779 | 1.623912 | 0 | deposited_author_numbering | 3,720 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 6 | 4 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG212.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ILE369.A","interaction":"VdWContact","count":2}] | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 24 | 0.968974 | 1.065559 | 0 | 0 | 34 | 1.05243 | 0 | 173 | 0.952306 | 0 | 24 | 34 | 173 | 3 | 3 | 0.010809 | 0 | 0 | null | 0 | 0 | null | 12 | 143.669044 | 107.372885 | 1.338038 | 2.780488 | 0 | 18 | 2,679 | F | O | 1.5 | 1.55 | 3.05 | 2.780488 | 3.05 | 0.911635 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006349 | null | null | null | complete | 1.745754 | null |
1.0.0 | 82 | exp:6ma8 | experimental | experimental | 6MA8 | CYP3A4 | P08684 | cyp3a4_6ma8_pmf | null | null | structures/experimental/cyp3a4/6ma8.cif.gz | 3dfffa99d17f6b634c009126e7d603d9092df2878d6bf4359fe7cd0e9c1b4a59 | 947ba36496700e0aaf24b5ff4a073ddade4068538dadad5cf8c0ee87064ffe65 | https://files.rcsb.org/download/6MA8.pdb | mmCIF.gz | PDB | X-ray | 1.83 A | 714,582 | PMF | primary_selected_ligand | PMF | true | phenylmethylsulfonyl fluoride | O=S(=O)(F)Cc1ccccc1 | C7H7FO2S | 174.196 | 0 | 11 | 11 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | PMF | PMF | 4.839 | A | 604 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.32868 | NO_ASSIGNMENT | null | null | null | null | null | null | I 2 2 2 | 77.220;99.620;131.880;90.000;90.000;90.000 | 0.080765 | 1.323956 | 0.126651 | 442 | 2.403085 | ground_truth_all_current_uniprot_pdb_crossrefs | 2018-08-26 | 2019-01-16 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:14Z | ok | 4,054 | 3,725 | ok | inferred_graph_isomorphism | 11 | 11 | 11 | 1.393759 | 1.659984 | 0 | deposited_author_numbering | 3,725 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 4 | 2 | [{"protein_residue":"ARG212.A","interaction":"VdWContact","count":2},{"protein_residue":"SER119.A","interaction":"VdWContact","count":2}] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 11 | 0.929245 | 1.0113 | 0 | 0 | 15 | 1.062467 | 0 | 29 | 1.001427 | 0 | 11 | 15 | 29 | 1 | 1 | 0.001443 | 0 | 0 | null | 0 | 0 | null | 7 | 29.5238 | 11.640022 | 2.536404 | 2.619819 | 0 | 2 | 1,476 | O | N | 1.55 | 1.6 | 3.15 | 2.619819 | 3.15 | 0.831689 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.013081 | null | null | null | complete | 0.779916 | null |
1.0.0 | 83 | exp:6oo9 | experimental | experimental | 6OO9 | CYP3A4 | P08684 | cyp3a4_6oo9_mwv | null | null | structures/experimental/cyp3a4/6oo9.cif.gz | a12df03d904954359d278b2d3674ae7d20a1cfc96a76152c2ed3671fa3fc9dec | 5d7a40c0f01a49e5bb759f75b1e3315f3e5163ef5e78f4469b68ca0846839eee | https://files.rcsb.org/download/6OO9.pdb | mmCIF.gz | PDB | X-ray | 2.25 A | 680,157 | MWV | primary_selected_ligand | MWV | true | (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate | COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | C29H38FN3O3 | 495.639 | 0 | 36 | 36 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | MWV | MWV | 3.763 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.367844 | PASS | 1 | 658 | null | null | null | null | I 2 2 2 | 77.810;102.750;127.400;90.000;90.000;90.000 | 0.186467 | 1.606511 | 0.210103 | 442 | 2.408237 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-04-22 | 2019-09-11 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:14Z | ok | 3,850 | 3,700 | ok | inferred_graph_isomorphism | 36 | 36 | 39 | 1.23183 | 1.642927 | 0 | deposited_author_numbering | 3,700 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 33 | 11 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":3},{"protein_residue":"ARG105.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ARG106.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ARG212.A","interaction":"... | 21 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 11 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 39 | 0.987084 | 1.079279 | 0 | 0 | 55 | 1.102167 | 0 | 536 | 1.014813 | 0 | 39 | 55 | 536 | 2 | 2 | 0.011411 | 0 | 0 | null | 0 | 0 | null | 38 | 223.97446 | 127.832544 | 1.752093 | 2.890801 | 0 | 28 | 738 | F | C | 1.5 | 1.7 | 3.2 | 2.890801 | 3.2 | 0.903375 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003205 | null | null | null | complete | 3.018307 | null |
1.0.0 | 84 | exp:6ooa | experimental | experimental | 6OOA | CYP3A4 | P08684 | cyp3a4_6ooa_mwy | null | null | structures/experimental/cyp3a4/6ooa.cif.gz | 7e8ce787edf43b9cae9f41359f124c7f23b41dea736b0b5170c40bc2d099f29a | b6c779116a2a514a0cca11c811bc879b56e969388c08566c38ca71cf905e7c9d | https://files.rcsb.org/download/6OOA.pdb | mmCIF.gz | PDB | X-ray | 2.52 A | 654,318 | MWY | primary_selected_ligand | MWY | true | (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate | CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O | C24H38N4O4S | 478.659 | 0 | 33 | 33 | true | chemistry_pass | selected_nearest_heme_completed_pilot | completed 10-PDB pilot ligand; deposited selected CCD restored from truth-validation ledger | MWY | MWY | 4.274 | A | 603 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.459273 | PASS | 1 | 355 | null | null | null | null | I 2 2 2 | 76.499;101.590;125.529;90.000;90.000;90.000 | 0.122376 | 2.045914 | 0.259232 | 442 | 2.481167 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-04-22 | 2019-09-11 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:17Z | ok | 3,727 | 3,630 | ok | inferred_graph_isomorphism | 33 | 33 | 36 | 1.205452 | 1.845191 | 0 | deposited_author_numbering | 3,630 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 13 | 5 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU308.A","interaction":"HBDonor","count":1},{"protein_residue":"GLU308.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU210.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE304.A","interaction":"Hydro... | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 36 | 0.969482 | 1.062433 | 0 | 0 | 57 | 1.132798 | 0 | 435 | 0.987118 | 0 | 36 | 57 | 435 | 1 | 1 | 0.00097 | 0 | 0 | null | 0 | 0 | null | 38 | 278.672109 | 171.220975 | 1.627558 | 2.688023 | 0 | 32 | 728 | O | O | 1.55 | 1.55 | 3.1 | 2.688023 | 3.1 | 0.867104 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003753 | null | null | null | complete | 2.790177 | null |
1.0.0 | 85 | exp:6oob | experimental | experimental | 6OOB | CYP3A4 | P08684 | cyp3a4_6oob_mws | null | null | structures/experimental/cyp3a4/6oob.cif.gz | 3cbb2a6087854a858d9d5fcef70cbe89feed765ba8d127128b561e27163e4da6 | f8fa2728163a3bd80fa44834c3c2852258dcc837a2d87a31ae0ce821e591c6d3 | https://files.rcsb.org/download/6OOB.pdb | mmCIF.gz | PDB | X-ray | 2.20 A | 660,960 | MWS | primary_selected_ligand | MWS | true | 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one | C/C(=C/COc1c2ccoc2cc2oc(=O)ccc12)CC[C@H](O)C(C)(C)O | C21H24O6 | 372.417 | 0 | 27 | 27 | true | chemistry_pass | selected_nearest_heme_completed_pilot | completed 10-PDB pilot ligand; deposited selected CCD restored from truth-validation ledger | MWS | MWS | 5.171 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.390243 | PASS | 1 | 563 | null | null | null | null | I 2 2 2 | 77.906;102.383;127.464;90.000;90.000;90.000 | 0.096658 | 3.467891 | 0.159634 | 442 | 2.400094 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-04-22 | 2019-09-11 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:20Z | ok | 3,779 | 3,670 | ok | inferred_graph_isomorphism | 27 | 27 | 29 | 1.247182 | 1.640222 | 0 | deposited_author_numbering | 3,670 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 22 | 10 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":3},{"protein_residue":"ARG212.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU374.A","interaction":"VdWContact","count":3},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"MET371.A","interaction":"Vd... | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 29 | 0.992804 | 1.076261 | 0 | 0 | 42 | 1.081786 | 0 | 280 | 1.028965 | 0 | 29 | 42 | 280 | 2 | 2 | 0.002463 | 0 | 0 | null | 0 | 0 | null | 24 | 149.502479 | 94.957645 | 1.574412 | 2.612865 | 0 | 15 | 739 | O | O | 1.55 | 1.55 | 3.1 | 2.612865 | 3.1 | 0.84286 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.009201 | null | null | null | complete | 1.757269 | null |
1.0.0 | 86 | exp:6une | experimental | experimental | 6UNE | CYP3A4 | P08684 | cyp3a4_6une_qes | null | null | structures/experimental/cyp3a4/6une.cif.gz | 38d22c66c697fb17c973ed668009a4776e92ecc2a800e372287975b17f6a2bff | 5a30a962f97c13552b432999d1481c55b4419845e802d2e489452d968114f2fb | https://files.rcsb.org/download/6UNE.pdb | mmCIF.gz | PDB | X-ray | 2.55 A | 654,318 | QES | primary_selected_ligand | QES | true | tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12 | C31H37N5O3S | 559.736 | 0 | 40 | 40 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QES | QES | 2.336 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.527237 | PASS | 1 | 642 | null | null | null | null | I 2 2 2 | 77.089;101.510;126.250;90.000;90.000;90.000 | 0.237466 | 2.358333 | 0.329846 | 442 | 2.499713 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-10-11 | 2020-02-05 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:22Z | ok | 3,718 | 3,635 | ok | inferred_graph_isomorphism | 40 | 40 | 43 | 1.252063 | 1.885752 | 0 | deposited_author_numbering | 3,635 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 82 | 11 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":4},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU374.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE301.A","interaction":"Vd... | 58 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 23 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 43 | 0.979989 | 1.063238 | 0 | 0 | 58 | 1.086218 | 0 | 679 | 0.840718 | 0 | 43 | 58 | 679 | 3 | 3 | 0.00332 | 0 | 0 | null | 0 | 0 | null | 37 | 203.665501 | 104.396714 | 1.95088 | 2.676108 | 0 | 21 | 718 | O | O | 1.55 | 1.55 | 3.1 | 2.676108 | 3.1 | 0.863261 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.00678 | null | null | null | complete | 3.918154 | null |
1.0.0 | 87 | exp:6ung | experimental | experimental | 6UNG | CYP3A4 | P08684 | cyp3a4_6ung_qep | null | null | structures/experimental/cyp3a4/6ung.cif.gz | 9c2defc52b68c637d3ee72189317e72efdfe24257c73fc92381bc458408c183a | 1dabcaeb2e65a075de27a80b2d4a3e2c5ad711e93beb2f86d6866e45c40bd97b | https://files.rcsb.org/download/6UNG.pdb | mmCIF.gz | PDB | X-ray | 2.30 A | 657,801 | QEP | primary_selected_ligand | QEP | true | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CSC[C@H](Nc1ccccc1)C(=O)NCc1cccnc1)Cc1cccc2ccccc12 | C33H38N4O3S | 570.759 | 0 | 41 | 41 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QEP | QEP | 2.199 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.547396 | PASS | 1 | 642 | null | null | null | null | I 2 2 2 | 77.098;101.440;127.189;90.000;90.000;90.000 | 0.379835 | 4.79825 | 0.401394 | 442 | 2.386702 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-10-11 | 2020-02-05 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:26Z | ok | 3,753 | 3,647 | ok | inferred_graph_isomorphism | 41 | 41 | 44 | 1.254739 | 1.922118 | 0 | deposited_author_numbering | 3,647 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 68 | 11 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU308.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE300.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ILE301.A","interaction":"V... | 53 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 12 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 44 | 0.99026 | 1.081287 | 0 | 0 | 59 | 1.124771 | 0 | 717 | 0.931656 | 0 | 44 | 59 | 717 | 4 | 4 | 0.017982 | 0 | 0 | null | 0 | 0 | null | 38 | 178.4351 | 81.018961 | 2.202387 | 2.854583 | 0 | 6 | 2,097 | O | C | 1.55 | 1.7 | 3.25 | 2.953772 | 3.25 | 0.908853 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.00445 | null | null | null | complete | 2.863021 | null |
1.0.0 | 88 | exp:6unh | experimental | experimental | 6UNH | CYP3A4 | P08684 | cyp3a4_6unh_qea | null | null | structures/experimental/cyp3a4/6unh.cif.gz | af0926029cad441d8135b0dc86c9da36e3c7a627c1410669faa1fce46e527294 | 65fe4a5afc34f318990b4f7b5d3130e6f2abf64569a8329774325aea686b4f2c | https://files.rcsb.org/download/6UNH.pdb | mmCIF.gz | PDB | X-ray | 2.72 A | 651,645 | QEA | primary_selected_ligand | QEA | true | tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1c[nH]c2ccccc12 | C32H38N4O3S | 558.748 | 0 | 40 | 40 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QEA | QEA | 2.319 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.709534 | PASS | 1 | 588 | null | null | null | null | I 2 2 2 | 77.689;101.780;128.980;90.000;90.000;90.000 | 0.503122 | 3.817597 | 0.670892 | 442 | 2.62761 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-10-11 | 2020-02-05 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:29Z | ok | 3,727 | 3,644 | ok | inferred_graph_isomorphism | 40 | 40 | 43 | 1.224083 | 1.950599 | 0 | deposited_author_numbering | 3,644 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 88 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE369.A","interaction":"VdWContact","count":2},{"protein_residue":"PHE108.A","interaction":"H... | 76 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 10 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 43 | 0.980876 | 1.097991 | 0 | 0 | 58 | 1.126236 | 0 | 679 | 0.751019 | 0 | 43 | 58 | 679 | 3 | 3 | 0.009201 | 0 | 0 | null | 0 | 0 | null | 38 | 244.774628 | 100.001437 | 2.447711 | 2.845735 | 0 | 3 | 2,603 | C | O | 1.7 | 1.55 | 3.25 | 2.971229 | 3.25 | 0.914224 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.005167 | null | null | null | complete | 3.358252 | null |
1.0.0 | 89 | exp:6uni | experimental | experimental | 6UNI | CYP3A4 | P08684 | cyp3a4_6uni_qdv | null | null | structures/experimental/cyp3a4/6uni.cif.gz | dbd1877a92ac8162644d755cb3c967ea7a56ecc4279c4ac8571abf615608a8b3 | 408afedd4b94031fa6acce60bf83d6708c5ededd3957132dda2cff3342fc5489 | https://files.rcsb.org/download/6UNI.pdb | mmCIF.gz | PDB | X-ray | 2.60 A | 630,504 | QDV | primary_selected_ligand | QDV | true | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1c[nH]c2ccccc12 | C32H38N4O3S | 558.748 | 0 | 40 | 40 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QDV | QDV | 2.397 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 186 | 0.758767 | PASS | 1 | 689 | null | null | null | null | I 2 2 2 | 76.036;100.748;125.229;90.000;90.000;90.000 | 0.30549 | 4.062831 | 0.303073 | 442 | 2.597091 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-10-11 | 2020-02-05 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:32Z | ok | 3,572 | 3,489 | ok | inferred_graph_isomorphism | 40 | 40 | 43 | 1.248899 | 1.868135 | 0 | deposited_author_numbering | 3,489 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 63 | 7 | [{"protein_residue":"ARG105.A","interaction":"VdWContact","count":5},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":4},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":5},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":1},{"protein_residue":"PHE108.A","interaction":"H... | 42 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 43 | 0.979436 | 1.064189 | 0 | 0 | 58 | 1.095041 | 0 | 679 | 0.994936 | 0 | 43 | 58 | 679 | 3 | 3 | 0.002075 | 0 | 0 | null | 0 | 0 | null | 38 | 167.90506 | 98.986949 | 1.696234 | 2.933647 | 0 | 2 | 635 | C | O | 1.7 | 1.55 | 3.25 | 2.933647 | 3.25 | 0.902661 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.007452 | null | null | null | complete | 3.328333 | null |
1.0.0 | 90 | exp:6unj | experimental | experimental | 6UNJ | CYP3A4 | P08684 | cyp3a4_6unj_qdy | null | null | structures/experimental/cyp3a4/6unj.cif.gz | 5dd80878c030afb8b35b7a09a35870d38571c2031d655925dc2a0edfe399c0e0 | f1a622118170d6cfc85e659c06b2498686e2eccecdfcff79aebb0ae0845db6c5 | https://files.rcsb.org/download/6UNJ.pdb | mmCIF.gz | PDB | X-ray | 2.60 A | 1,238,571 | QDY | primary_selected_ligand | QDY | true | tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1cccc2ccccc12 | C34H39N3O3S | 569.771 | 0 | 41 | 41 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QDY | QDY | 2.824 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.051044 | PASS | 1 | 636 | null | null | null | null | C 1 2 1 | 152.989;98.080;93.429;90.000;124.040;90.000 | 0.24148 | 7.175143 | 0.584674 | 442 | 2.767005 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-10-12 | 2020-02-05 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:35Z | ok | 7,206 | 3,558 | ok | inferred_graph_isomorphism | 41 | 41 | 44 | 1.223405 | 1.830046 | 0 | deposited_author_numbering | 3,558 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 79 | 12 | [{"protein_residue":"ALA370.A","interaction":"VdWContact","count":5},{"protein_residue":"ARG372.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":1},{"protein_residue":"ILE301.A","interaction":"V... | 54 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 44 | 0.980333 | 1.039385 | 0 | 0 | 59 | 1.060842 | 0 | 717 | 1.00586 | 0 | 44 | 59 | 717 | 4 | 4 | 0.002662 | 0 | 0 | null | 0 | 0 | null | 39 | 116.237231 | 77.029794 | 1.508991 | 2.957211 | 0 | 20 | 717 | O | C | 1.55 | 1.7 | 3.25 | 2.957211 | 3.25 | 0.909911 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006359 | null | null | null | complete | 3.323742 | null |
1.0.0 | 91 | exp:6unk | experimental | experimental | 6UNK | CYP3A4 | P08684 | cyp3a4_6unk_qe4 | null | null | structures/experimental/cyp3a4/6unk.cif.gz | 87569891de337987d5a6aab4adaac2826a418d4a34bf9f7070360b95441fd27e | 11eafc1bfef62b4e64380e6faf02c70a34205ceeeab026c13e810f6f4c48e855 | https://files.rcsb.org/download/6UNK.pdb | mmCIF.gz | PDB | X-ray | 2.75 A | 647,109 | QE4 | primary_selected_ligand | QE4 | true | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1cccc2ccccc12 | C34H39N3O3S | 569.771 | 0 | 41 | 41 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QE4 | QE4 | 2.366 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.61442 | PASS | 1 | 616 | null | null | null | null | I 2 2 2 | 78.269;102.270;128.670;90.000;90.000;90.000 | 0.456345 | 4.043938 | 0.61789 | 442 | 2.628126 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-10-12 | 2020-02-05 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:39Z | ok | 3,692 | 3,608 | ok | inferred_graph_isomorphism | 41 | 41 | 44 | 1.261983 | 1.889195 | 0 | deposited_author_numbering | 3,608 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 52 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU374.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE301.A","interaction":"Vd... | 37 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 14 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | false | 16 | 1 | ["minimum_distance_to_protein"] | true | true | false | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | true | true | true | true | false | true | true | true | 44 | 1.00094 | 1.069747 | 0 | 0 | 59 | 1.086266 | 0 | 717 | 1.013075 | 0 | 44 | 59 | 717 | 4 | 4 | 0.009392 | 0 | 0 | null | 0 | 0 | null | 39 | 168.994422 | 76.63177 | 2.205279 | 2.320387 | 1 | 20 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.320387 | 3.1 | 0.748512 | true | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006899 | null | null | null | complete | 2.200376 | null |
1.0.0 | 92 | exp:6unl | experimental | experimental | 6UNL | CYP3A4 | P08684 | cyp3a4_6unl_qdj | null | null | structures/experimental/cyp3a4/6unl.cif.gz | 96e82b1acef6957b33d37a7b947c07032bc7c708b192be96587d9079d0337807 | 825b76554d7d89b8434258b3bdf9d772e95b6c5ac7c904e5a77349c42c94bea7 | https://files.rcsb.org/download/6UNL.pdb | mmCIF.gz | PDB | X-ray | 2.55 A | 632,205 | QDJ | primary_selected_ligand | QDJ | true | tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)NCc1cccnc1)Cc1cccc2ccccc12 | C37H39N3O3S | 605.804 | 0 | 44 | 44 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QDJ | QDJ | 2.402 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.52695 | PASS | 1 | 567 | null | null | null | null | I 2 2 2 | 76.729;101.810;126.859;90.000;90.000;90.000 | 0.433894 | 5.438621 | 0.246941 | 442 | 2.365171 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-10-12 | 2020-02-05 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:41Z | ok | 3,586 | 3,499 | ok | inferred_graph_isomorphism_with_1_bond_geometry_outliers | 44 | 44 | 48 | 1.222439 | 2.07473 | 0 | deposited_author_numbering | 3,499 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 80 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":4},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":2},{"protein_residue":"MET114.A","interaction":"Hydrophobic","count":3},{"protein_residue":"PHE108.A","interaction":"H... | 58 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 21 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 48 | 0.979559 | 1.137619 | 0 | 0 | 66 | 1.224798 | 0 | 832 | 0.855835 | 0 | 48 | 66 | 832 | 5 | 5 | 0.008941 | 0 | 0 | null | 0 | 0 | null | 39 | 290.032468 | 91.214292 | 3.179682 | 3.007261 | 0 | 3 | 1,373 | C | C | 1.7 | 1.7 | 3.4 | 3.007261 | 3.4 | 0.884489 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.004507 | null | null | null | complete | 1.954025 | null |
1.0.0 | 93 | exp:6unm | experimental | experimental | 6UNM | CYP3A4 | P08684 | cyp3a4_6unm_qdp | null | null | structures/experimental/cyp3a4/6unm.cif.gz | d625c9f7e08d164f420c42ca71fd415b44f78a8f719e76da7a3925f96f37d09b | 239e93405d7731d1412bdb7a6a4e5224e0ed5f4628ed462f8b91a2cc643a5a97 | https://files.rcsb.org/download/6UNM.pdb | mmCIF.gz | PDB | X-ray | 2.83 A | 1,209,978 | QDP | primary_selected_ligand | QDP | true | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)/N=C/Cc1cccnc1)Cc1cccc2ccccc12 | C38H39N3O3S | 617.815 | 0 | 45 | 45 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | QDP | QDP | 2.301 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.875392 | PASS | 1 | 603 | null | null | null | null | C 1 2 1 | 149.530;97.910;92.300;90.000;123.570;90.000 | 0.377479 | 6.672443 | 0.268812 | 442 | 2.509522 | ground_truth_all_current_uniprot_pdb_crossrefs | 2019-10-12 | 2020-02-05 | 2021-01-12 | inside_training_window__membership_not_confirmed | false | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:43Z | ok | 7,051 | 3,512 | ok | inferred_graph_isomorphism | 45 | 45 | 49 | 1.212028 | 1.909848 | 0 | deposited_author_numbering | 3,512 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 61 | 8 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":1},{"protein_residue":"GLU374.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE108.A","interaction":"Hy... | 47 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 13 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 49 | 0.971216 | 1.136707 | 0 | 0 | 67 | 1.117735 | 0 | 874 | 0.812383 | 0 | 49 | 67 | 874 | 5 | 5 | 0.003963 | 0 | 0 | null | 0 | 0 | null | 39 | 229.158672 | 91.384481 | 2.507632 | 2.568939 | 0 | 24 | 728 | O | O | 1.55 | 1.55 | 3.1 | 2.568939 | 3.1 | 0.82869 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.00513 | null | null | null | complete | 2.023118 | null |
1.0.0 | 94 | exp:7ks8 | experimental | experimental | 7KS8 | CYP3A4 | P08684 | cyp3a4_7ks8_x8s | null | null | structures/experimental/cyp3a4/7ks8.cif.gz | bf659cfb2592d334cd4e47d0445727e1f04725465ae0fdc49c9c1819204d16bd | 66f86e0e31c910b39458106891709f9c524844041200beec61c78f880b499aea | https://files.rcsb.org/download/7KS8.pdb | mmCIF.gz | PDB | X-ray | 2.50 A | 655,776 | X8S | primary_selected_ligand | X8S | true | (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium | Cc1cccc2-c3cccc(C)[n]3->[Ru]34(<-[n]5cccc(CNC(=O)CCSC[C@@H](Cc6ccccc6)NC(=O)OC(C)(C)C)c5)(<-[n]5ccccc5-c5cccc(-c6cccc[n]->36)[n]->45)<-[n]12 | C50H54N8O3RuS | 948.172 | 0 | 63 | 63 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | X8S | X8S | 3.912 | A | 603 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.423334 | PASS | 1 | 933 | null | null | null | null | I 2 2 2 | 76.759;101.160;127.440;90.000;90.000;90.000 | 0.251823 | 2.246376 | 0.262637 | 442 | 2.391831 | ground_truth_all_current_uniprot_pdb_crossrefs | 2020-11-21 | 2021-06-02 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:45Z | ok | 3,753 | 3,641 | ok | inferred_graph_isomorphism | 63 | 63 | 72 | 1.010666 | 2.232737 | 0 | deposited_author_numbering | 3,641 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 104 | 14 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG106.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ARG106.A","interaction":"VdWContact","count":1},{"protein_residue":"ARG372.A","interaction":"H... | 67 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 35 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | false | 16 | 3 | ["inchi_convertible","bond_lengths","internal_energy"] | false | false | true | true | 0.0005 | true | true | true | false | true | true | false | true | true | true | true | true | null | true | true | true | true | true | true | true | true | true | false | true | true | true | 72 | 0.697974 | 1.072499 | 1 | 0 | 113 | 1.23275 | 0 | 1,768 | 0.823636 | 0 | 71 | 113 | 1,768 | 7 | 7 | 0.008474 | 0 | 0 | null | 0 | 0 | null | null | null | null | null | 2.735834 | 0 | 16 | 3,511 | C | O | 1.7 | 1.55 | 3.25 | 2.735834 | 3.25 | 0.841795 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.006208 | null | null | null | complete | 1.136521 | null |
1.0.0 | 95 | exp:7ksa | experimental | experimental | 7KSA | CYP3A4 | P08684 | cyp3a4_7ksa_x8p | null | null | structures/experimental/cyp3a4/7ksa.cif.gz | c8fff090409a4b3b23f3e2dc2a822dc5e9f28f9c84d8ebbbf04bd0b5a7e39054 | e3a432f1c28839cece9072d8161484353d5cf1426219180eea326d6cc8e6cfae | https://files.rcsb.org/download/7KSA.pdb | mmCIF.gz | PDB | X-ray | 2.50 A | 643,788 | X8P | primary_selected_ligand | X8P | true | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium | Cc1cccc2-c3cccc(C)[n]3->[Ru]34(<-[n]5cccc(CCCNC(=O)[C@@H](Cc6ccccc6)SC[C@H](Cc6ccccc6)NC(=O)OC(C)(C)C)c5)(<-[n]5ccccc5-c5cccc(-c6cccc[n]->36)[n]->45)<-[n]12 | C58H62N8O3RuS | 1,052.324 | 0 | 71 | 71 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | X8P | X8P | 2.346 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 186 | 0.485303 | PASS | 1 | 1,076 | null | null | null | null | I 2 2 2 | 74.570;95.000;121.690;90.000;90.000;90.000 | 0.507162 | 4.469299 | 0.515245 | 442 | 2.346991 | ground_truth_all_current_uniprot_pdb_crossrefs | 2020-11-21 | 2021-06-02 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:46Z | ok | 3,671 | 3,548 | ok | inferred_graph_isomorphism | 71 | 71 | 81 | 1.213468 | 2.130579 | 0 | deposited_author_numbering | 3,548 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 114 | 16 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":2},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":2},{"protein_residue":"ARG105.A","interaction":"VdWContact","count":8},{"protein_residue":"ARG106.A","interaction":"Hydrophobic","count":3},{"protein_residue":"ARG106.A","interaction":"V... | 56 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 55 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | false | 16 | 2 | ["inchi_convertible","internal_energy"] | false | false | true | true | 0.0005 | true | true | true | false | true | true | true | true | true | true | true | true | null | true | true | true | true | true | true | true | true | true | false | true | true | true | 81 | 0.957957 | 1.040834 | 0 | 0 | 125 | 1.158221 | 0 | 2,279 | 0.831356 | 0 | 81 | 125 | 2,279 | 8 | 8 | 0.005231 | 0 | 0 | null | 0 | 0 | null | null | null | null | null | 2.846489 | 0 | 60 | 1,487 | C | O | 1.7 | 1.55 | 3.25 | 2.846489 | 3.25 | 0.875843 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.007799 | null | null | null | complete | 1.459278 | null |
1.0.0 | 96 | exp:7kvh | experimental | experimental | 7KVH | CYP3A4 | P08684 | cyp3a4_7kvh_x5y | null | null | structures/experimental/cyp3a4/7kvh.cif.gz | 3a235e33d29d424cf4b2ebbee450daa17ed998a24906e050c836f823fdda28d1 | 237434cf4cc38685db541f3c17a4f5586d6d84a6031c7b411a675e8dea5ff23d | https://files.rcsb.org/download/7KVH.pdb | mmCIF.gz | PDB | X-ray | 2.79 A | 1,260,603 | X5Y | primary_selected_ligand | X5Y | true | tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1 | C31H39N3O3S | 533.738 | 0 | 38 | 38 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | X5Y | X5Y | 2.108 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.010655 | PASS | 1 | 522 | null | null | null | null | C 1 2 1 | 152.944;94.815;93.174;90.000;123.730;90.000 | 0.275129 | 5.862961 | 0.14635 | 442 | 2.399373 | ground_truth_all_current_uniprot_pdb_crossrefs | 2020-11-28 | 2021-01-20 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:48Z | ok | 7,377 | 3,654 | ok | inferred_graph_isomorphism | 38 | 38 | 40 | 1.235212 | 1.888797 | 0 | deposited_author_numbering | 3,654 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 63 | 9 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ILE301.A","interaction":"VdWContact","count":1},{"protein_residue":"LEU210.A","interaction":"Hydrophobic","count":1},{"protein_residue":"LEU210.A","interaction":"... | 52 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 40 | 0.98483 | 1.035668 | 0 | 0 | 52 | 1.055737 | 0 | 611 | 0.974958 | 0 | 40 | 52 | 611 | 3 | 3 | 0.001147 | 0 | 0 | null | 0 | 0 | null | 39 | 120.868769 | 64.239127 | 1.881544 | 2.822515 | 0 | 20 | 718 | O | O | 1.55 | 1.55 | 3.1 | 2.822515 | 3.1 | 0.910489 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.003192 | null | null | null | complete | 1.461369 | null |
1.0.0 | 97 | exp:7kvi | experimental | experimental | 7KVI | CYP3A4 | P08684 | cyp3a4_7kvi_x7p | null | null | structures/experimental/cyp3a4/7kvi.cif.gz | 663144002428170c79d6158977d075cecb667a68fef90a6473a13b9803dfcd16 | 0783774d56312a69423fde32000a7ce1f5fad9a0b7f47dc8928533084360548f | https://files.rcsb.org/download/7KVI.pdb | mmCIF.gz | PDB | X-ray | 2.55 A | 651,564 | X7P | primary_selected_ligand | X7P | true | tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1 | C31H39N3O3S | 533.738 | 0 | 38 | 38 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | X7P | X7P | 2.198 | A | 603 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.428099 | PASS | 1 | 393 | null | null | null | null | I 2 2 2 | 76.820;102.570;126.390;90.000;90.000;90.000 | 0.227573 | 4.856154 | 0.225944 | 442 | 2.396425 | ground_truth_all_current_uniprot_pdb_crossrefs | 2020-11-28 | 2021-01-20 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:49Z | ok | 3,724 | 3,616 | ok | inferred_graph_isomorphism | 38 | 38 | 40 | 1.234898 | 1.893089 | 0 | deposited_author_numbering | 3,616 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 38 | 8 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE120.A","interaction":"VdWContact","count":1},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":2},{"protein_residue":"ILE301.A","interaction":"V... | 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 40 | 0.985262 | 1.063048 | 0 | 0 | 52 | 1.113995 | 0 | 611 | 0.801125 | 0 | 40 | 52 | 611 | 3 | 3 | 0.005281 | 0 | 0 | null | 0 | 0 | null | 39 | 142.662711 | 63.567975 | 2.244254 | 2.640665 | 0 | 20 | 728 | O | O | 1.55 | 1.55 | 3.1 | 2.640665 | 3.1 | 0.851828 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.004425 | null | null | null | complete | 1.217576 | null |
1.0.0 | 98 | exp:7kvj | experimental | experimental | 7KVJ | CYP3A4 | P08684 | cyp3a4_7kvj_x7m | null | null | structures/experimental/cyp3a4/7kvj.cif.gz | 689e23154ca66846f30d134c3b819891deb33d354ab942499de27ecd92ad79f9 | 7e9a92ac71c51e31dc922fbbe51b2364c84fec527d92db678dffc21111fb1d37 | https://files.rcsb.org/download/7KVJ.pdb | mmCIF.gz | PDB | X-ray | 2.65 A | 602,154 | X7M | primary_selected_ligand | X7M | true | tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1 | C31H39N3O3S | 533.738 | 0 | 38 | 38 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | X7M | X7M | 2.182 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 0.647272 | PASS | 1 | 418 | null | null | null | null | I 2 2 2 | 75.809;100.450;124.480;90.000;90.000;90.000 | 0.271019 | 5.131204 | 0.08304 | 442 | 2.387499 | ground_truth_all_current_uniprot_pdb_crossrefs | 2020-11-28 | 2021-01-20 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:50Z | ok | 3,411 | 3,326 | ok | inferred_graph_isomorphism | 38 | 38 | 40 | 1.23409 | 1.892779 | 0 | deposited_author_numbering | 3,326 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 42 | 5 | [{"protein_residue":"GLU374.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":2},{"protein_residue":"PHE108.A","interaction":"Hydrophobic","count":15},{"protein_residue":"PHE108.A","interaction":"VdWContact","count":1},{"protein_residue":"PHE304.A","interaction":... | 34 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 7 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 40 | 0.983512 | 1.037852 | 0 | 0 | 52 | 1.053655 | 0 | 611 | 0.833669 | 0 | 40 | 52 | 611 | 3 | 3 | 0.000575 | 0 | 0 | null | 0 | 0 | null | 39 | 137.220439 | 63.40445 | 2.164208 | 2.976544 | 0 | 20 | 728 | O | O | 1.55 | 1.55 | 3.1 | 2.976544 | 3.1 | 0.960175 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.002174 | null | null | null | complete | 0.835123 | null |
1.0.0 | 99 | exp:7kvk | experimental | experimental | 7KVK | CYP3A4 | P08684 | cyp3a4_7kvk_x7j | null | null | structures/experimental/cyp3a4/7kvk.cif.gz | cb7a20ffe397d6a913ad6137714033ad97edf2922f0ab64fd3b9e57215fc03e8 | 45c70990739cad963955b0841e1aeed5efac7fed10db563fa3bcc65da44520b1 | https://files.rcsb.org/download/7KVK.pdb | mmCIF.gz | PDB | X-ray | 2.55 A | 1,279,395 | X7J | primary_selected_ligand | X7J | true | tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1 | C31H39N3O3S | 533.738 | 0 | 38 | 38 | true | chemistry_pass | selected_nearest_heme | nearest eligible nonadditive CCD to heme; tie by larger heavy-atom count and CCD | X7J | X7J | 2.151 | A | 602 | A | cyp3a4_1tqn_conserved_scaffold_ca_v1 | PASS | uniprot | 187 | 1.092691 | PASS | 1 | 485 | null | null | null | null | C 1 2 1 | 152.591;98.501;127.120;90.000;142.590;90.000 | 0.273528 | 6.458544 | 0.240643 | 442 | 2.398373 | ground_truth_all_current_uniprot_pdb_crossrefs | 2020-11-28 | 2021-01-20 | 2021-01-12 | outside_training_window__post_cutoff | true | high | 2023-06-01 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | high | 2021-09-30 | inside_training_window__membership_not_confirmed | false | moderate | cyp_release_prolif_posebusters_authoritative_ccd_topology_v2 | 2026-08-09T17:16:51Z | ok | 7,456 | 3,686 | ok | inferred_graph_isomorphism | 38 | 38 | 40 | 1.234498 | 1.888661 | 0 | deposited_author_numbering | 3,686 | ok | ProLIF_2.1.0_default_fingerprint_count_true_authoritative_CCD_SMILES_RDKit_sequence_template_CYP_protein_only_explicit_Ir2.00_Ru2.05_vdw_radii | 53 | 10 | [{"protein_residue":"ALA305.A","interaction":"VdWContact","count":1},{"protein_residue":"ALA370.A","interaction":"VdWContact","count":2},{"protein_residue":"ILE301.A","interaction":"Hydrophobic","count":2},{"protein_residue":"LEU210.A","interaction":"Hydrophobic","count":1},{"protein_residue":"LEU210.A","interaction":"... | 41 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | ok | PoseBusters_0.6.5_dock_full_report_authoritative_CCD_SMILES_pose_CYP_protein_only | true | 16 | 0 | [] | true | true | true | true | 0.0005 | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | true | false | true | true | true | 40 | 0.984985 | 1.035594 | 0 | 0 | 52 | 1.054431 | 0 | 611 | 0.856919 | 0 | 40 | 52 | 611 | 3 | 3 | 0.001595 | 0 | 0 | null | 0 | 0 | null | 39 | 120.364783 | 65.262073 | 1.84433 | 2.480089 | 0 | 20 | 735 | O | O | 1.55 | 1.55 | 3.1 | 2.480089 | 3.1 | 0.800029 | false | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | null | false | 0 | null | null | null | null | null | null | null | null | null | null | null | 0.004129 | null | null | null | complete | 0.897924 | null |
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