system_id stringlengths 17 57 | split stringclasses 1
value | entry_pdb_id stringlengths 4 4 | entry_determination_method stringclasses 8
values | entry_resolution float32 0.64 37 ⌀ | is_experimental bool 1
class | protein_sequence stringlengths 2 5.16k | protein_chain_id stringclasses 455
values | protein_instance_chain stringlengths 3 5 | ligand_smiles stringlengths 2 604 | ligand_ccd_code stringlengths 1 135 | ligand_instance_chain stringlengths 3 5 | ligand_is_proper bool 2
classes | ligand_is_covalent bool 2
classes | ligand_molecular_weight float32 7.02 3.45k | system_pass_validation_criteria bool 2
classes | system_num_protein_chains int32 1 5 | system_num_ligand_chains int32 1 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1lk9__1__1.A_1.B__1.E | train | 1lk9 | X-RAY DIFFRACTION | 1.53 | true | KMTWTMKAAEEAEAVANINCSEHGRAFLDGIISEGSPKCECNTCYTGPDCSEKIQGCSADVASGDGLFLEEYWKQHKEASAVLVSPWHRMSYFFNPVSNFISFELEKTIKELHEVVGNAAAKDRYIVFGVGVTQLIHGLVISLSPNMTATPDAPESKVVAHAPFYPVFREQTKYFDKKGYVWAGNAANYVNVSNPEQYIEMVTSPNNPEGLLRHAVIKGCKSIYDMVYYWPHYTPIKYKADEDILLFTMSKFTGHSGSRFGWALIKDESVYNNLLNYMTKNTEGTPRETQLRSLKVLKEVVAMVKTQKGTMRDLNTFGFK... | A | 1.A | CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | NAG-FUC | 1.E | true | true | 351.152924 | false | 2 | 1 |
1ljw__1__1.B_2.A__2.C_2.D | train | 1ljw | X-RAY DIFFRACTION | 2.16 | true | VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH | B | 1.B | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 2.D | true | false | 616.177307 | false | 2 | 2 |
1ljw__1__1.B_2.A__2.C_2.D | train | 1ljw | X-RAY DIFFRACTION | 2.16 | true | VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR | A | 2.A | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 2.D | true | false | 616.177307 | false | 2 | 2 |
1lk9__1__1.A__1.D | train | 1lk9 | X-RAY DIFFRACTION | 1.53 | true | KMTWTMKAAEEAEAVANINCSEHGRAFLDGIISEGSPKCECNTCYTGPDCSEKIQGCSADVASGDGLFLEEYWKQHKEASAVLVSPWHRMSYFFNPVSNFISFELEKTIKELHEVVGNAAAKDRYIVFGVGVTQLIHGLVISLSPNMTATPDAPESKVVAHAPFYPVFREQTKYFDKKGYVWAGNAANYVNVSNPEQYIEMVTSPNNPEGLLRHAVIKGCKSIYDMVYYWPHYTPIKYKADEDILLFTMSKFTGHSGSRFGWALIKDESVYNNLLNYMTKNTEGTPRETQLRSLKVLKEVVAMVKTQKGTMRDLNTFGFK... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.D | true | true | 408.174408 | true | 1 | 1 |
1lin__1__1.A__1.I | train | 1lin | X-RAY DIFFRACTION | 2 | true | ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | A | 1.A | CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | TFP | 1.I | true | false | 407.164307 | false | 1 | 1 |
1lk9__1__1.B__1.F | train | 1lk9 | X-RAY DIFFRACTION | 1.53 | true | KMTWTMKAAEEAEAVANINCSEHGRAFLDGIISEGSPKCECNTCYTGPDCSEKIQGCSADVASGDGLFLEEYWKQHKEASAVLVSPWHRMSYFFNPVSNFISFELEKTIKELHEVVGNAAAKDRYIVFGVGVTQLIHGLVISLSPNMTATPDAPESKVVAHAPFYPVFREQTKYFDKKGYVWAGNAANYVNVSNPEQYIEMVTSPNNPEGLLRHAVIKGCKSIYDMVYYWPHYTPIKYKADEDILLFTMSKFTGHSGSRFGWALIKDESVYNNLLNYMTKNTEGTPRETQLRSLKVLKEVVAMVKTQKGTMRDLNTFGFK... | B | 1.B | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.F | true | true | 408.174408 | true | 1 | 1 |
1lkd__1__1.A__1.B_1.D_1.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 1.A | [Fe+2] | FE2 | 1.B | false | false | 55.933842 | false | 1 | 3 |
1lkd__1__1.A__1.B_1.D_1.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 1.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 1.D | true | false | 253.990128 | false | 1 | 3 |
1lkd__1__1.A__1.E | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 1.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 1.E | true | false | 253.990128 | false | 1 | 1 |
1lkd__1__3.A__3.B_3.D_3.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 3.A | [Fe+2] | FE2 | 3.B | false | false | 55.933842 | false | 1 | 3 |
1lkd__1__3.A__3.B_3.D_3.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 3.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 3.D | true | false | 253.990128 | false | 1 | 3 |
1lkd__1__3.A__3.E | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 3.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 3.E | true | false | 253.990128 | false | 1 | 1 |
1lkd__1__2.A__2.E | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 2.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 2.E | true | false | 253.990128 | false | 1 | 1 |
1lkd__1__4.A__4.E | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 4.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 4.E | true | false | 253.990128 | false | 1 | 1 |
1lkd__1__4.A__4.B_4.D_4.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 4.A | [Fe+2] | FE2 | 4.B | false | false | 55.933842 | false | 1 | 3 |
1lkd__1__4.A__4.B_4.D_4.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 4.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 4.D | true | false | 253.990128 | false | 1 | 3 |
1lkd__1__5.A__5.B_5.D_5.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 5.A | [Fe+2] | FE2 | 5.B | false | false | 55.933842 | false | 1 | 3 |
1lkd__1__5.A__5.B_5.D_5.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 5.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 5.D | true | false | 253.990128 | false | 1 | 3 |
1lkd__1__5.A__5.E | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 5.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 5.E | true | false | 253.990128 | false | 1 | 1 |
1lkd__1__8.A__8.E | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 8.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 8.E | true | false | 253.990128 | false | 1 | 1 |
1lkd__1__6.A__6.B_6.D_6.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 6.A | [Fe+2] | FE2 | 6.B | false | false | 55.933842 | false | 1 | 3 |
1lkd__1__6.A__6.B_6.D_6.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 6.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 6.D | true | false | 253.990128 | false | 1 | 3 |
1lke__1__1.A__1.B | train | 1lke | X-RAY DIFFRACTION | 1.9 | true | DVYHDGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSVKVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLSTDNKNYIIGYFCSYDEDKKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVNNSNWSHPQFEK | A | 1.A | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | DOG | 1.B | true | false | 390.240631 | false | 1 | 1 |
1lkd__1__6.A__6.E | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 6.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 6.E | true | false | 253.990128 | false | 1 | 1 |
1lkx__2__1.B__1.H_1.I_1.J | train | 1lkx | X-RAY DIFFRACTION | 3 | true | MIPKTKAEGVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQRTGTTTVKVSDTKSLAAAASCLKTDQQSLSIAL... | B | 1.B | [Mg+2] | MG | 1.H | false | false | 23.983944 | false | 1 | 3 |
1lkx__2__1.B__1.H_1.I_1.J | train | 1lkx | X-RAY DIFFRACTION | 3 | true | MIPKTKAEGVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQRTGTTTVKVSDTKSLAAAASCLKTDQQSLSIAL... | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ADP | 1.J | true | false | 427.029419 | false | 1 | 3 |
1lkx__1__1.A__1.E_1.F_1.G | train | 1lkx | X-RAY DIFFRACTION | 3 | true | MIPKTKAEGVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQRTGTTTVKVSDTKSLAAAASCLKTDQQSLSIAL... | A | 1.A | [Mg+2] | MG | 1.E | false | false | 23.983944 | false | 1 | 3 |
1lkx__1__1.A__1.E_1.F_1.G | train | 1lkx | X-RAY DIFFRACTION | 3 | true | MIPKTKAEGVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQRTGTTTVKVSDTKSLAAAASCLKTDQQSLSIAL... | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ADP | 1.G | true | false | 427.029419 | false | 1 | 3 |
1lkd__1__7.A__7.E | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 7.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 7.E | true | false | 253.990128 | false | 1 | 1 |
1lkd__1__8.A__8.B_8.D_8.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 8.A | [Fe+2] | FE2 | 8.B | false | false | 55.933842 | false | 1 | 3 |
1lkd__1__8.A__8.B_8.D_8.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 8.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 8.D | true | false | 253.990128 | false | 1 | 3 |
1ll5__2__1.B__1.D | train | 1ll5 | X-RAY DIFFRACTION | 1.8 | true | APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG... | B | 1.B | [H]/N=C/NCCSC1=C(C(=O)O)N[C@@H]([C@H](C=O)[C@@H](C)O)C1 | IM2 | 1.D | true | true | 301.109619 | true | 1 | 1 |
1ll9__2__1.B__1.C | train | 1ll9 | X-RAY DIFFRACTION | 1.87 | true | APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG... | B | 1.B | CC1(C)S[C@H]([C@@H](C=O)NC(=O)[C@H](N)c2ccc(O)cc2)N[C@H]1C(=O)O | AXL | 1.C | true | true | 367.120178 | false | 1 | 1 |
1ll5__1__1.A__1.C | train | 1ll5 | X-RAY DIFFRACTION | 1.8 | true | APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG... | A | 1.A | [H]/N=C/NCCSC1=C(C(=O)O)N[C@@H]([C@H](C=O)[C@@H](C)O)C1 | IM2 | 1.C | true | true | 301.109619 | false | 1 | 1 |
1lkk__1__1.A__1.B_1.C | train | 1lkk | X-RAY DIFFRACTION | 1 | true | LEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQT | A | 1.A | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC=O)C(=O)O | ACE-PTR-GLU-GLU-ILE | 1.B | true | false | 660.204407 | false | 1 | 2 |
1llb__2__1.B__1.C | train | 1llb | X-RAY DIFFRACTION | 1.72 | true | APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG... | B | 1.B | CO/N=C(\C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1)c1csc(N)n1 | PCN | 1.C | true | true | 401.082764 | false | 1 | 1 |
1llf__1__1.B__1.F | train | 1llf | X-RAY DIFFRACTION | 1.4 | true | APTAKLANGDTITGLNAIINEAFLGIPFAEPPVGNLRFKDPVPYSGSLNGQKFTSYGPSCMQQNPEGTFEENLGKTALDLVMQSKVFQAVLPQSEDCLTINVVRPPGTKAGANLPVMLWIFGGGFEIGSPTIFPPAQMVTKSVLMGKPIIHVAVNYRVASWGFLAGDDIKAEGSGNAGLKDQRLGMQWVADNIAGFGGDPSKVTIFGESAGSMSVLCHLIWNDGDNTYKGKPLFRAGIMQSGAMVPSDPVDGTYGNEIYDLFVSSAGCGSASDKLACLRSASSDTLLDATNNTPGFLAYSSLRLSYLPRPDGKNITDDMY... | B | 1.B | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.F | true | true | 408.174408 | true | 1 | 1 |
1llr__1__1.A_1.E__1.N_1.O | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | A | 1.A | NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1 | FNG | 1.N | true | false | 344.085571 | false | 2 | 2 |
1llr__1__1.A_1.E__1.N_1.O | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | A | 1.A | CCCOCCOCCOCCCNc1c(N)c(=O)c1=O | LNQ | 1.O | true | false | 300.168518 | false | 2 | 2 |
1llp__1__1.A__1.D | train | 1llp | X-RAY DIFFRACTION | 1.7 | true | ATCANGKTVGDASCCAWFDVLDDIQANMFHGGQCGAEAHESIRLVFHDSIAISPAMEAKGKFGGGGADGSIMIFDTIETAFHPNIGLDEVVAMQKPFVQKHGVTPGDFIAFAGAVALSNCPGAPQMNFFTGRKPATQPAPDGLVPEPFHTVDQIIARVNDAGEFDELELVWMLSAHSVAAVNDVDPTVQGLPFDSTPGIFDSQFFVETQFRGTLFPGSGGNQGEVESGMAGEIRIQTDHTLARDSRTACEWQSFVGNQSKLVDDFQFIFLALTQLGQDPNAMTDCSDVIPLSKPIPGNGPFSFFPPGKSHSDIEQACAET... | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | A2G | 1.D | true | true | 221.089935 | false | 1 | 1 |
1lkl__1__1.A__1.B | train | 1lkl | X-RAY DIFFRACTION | 1.8 | true | EPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQT | A | 1.A | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O | ACE-PTR-GLU-GLU-GLY | 1.B | true | false | 618.15741 | false | 1 | 1 |
1lkx__3__1.C__1.K_1.L_1.M | train | 1lkx | X-RAY DIFFRACTION | 3 | true | MIPKTKAEGVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQRTGTTTVKVSDTKSLAAAASCLKTDQQSLSIAL... | C | 1.C | [Mg+2] | MG | 1.K | false | false | 23.983944 | false | 1 | 3 |
1lkx__3__1.C__1.K_1.L_1.M | train | 1lkx | X-RAY DIFFRACTION | 3 | true | MIPKTKAEGVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQRTGTTTVKVSDTKSLAAAASCLKTDQQSLSIAL... | C | 1.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ADP | 1.M | true | false | 427.029419 | false | 1 | 3 |
1lkx__4__1.D__1.N_1.O_1.P | train | 1lkx | X-RAY DIFFRACTION | 3 | true | MIPKTKAEGVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQRTGTTTVKVSDTKSLAAAASCLKTDQQSLSIAL... | D | 1.D | [Mg+2] | MG | 1.N | false | false | 23.983944 | false | 1 | 3 |
1lkx__4__1.D__1.N_1.O_1.P | train | 1lkx | X-RAY DIFFRACTION | 3 | true | MIPKTKAEGVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQRTGTTTVKVSDTKSLAAAASCLKTDQQSLSIAL... | D | 1.D | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ADP | 1.P | true | false | 427.029419 | false | 1 | 3 |
1llp__1__1.A__1.B | train | 1llp | X-RAY DIFFRACTION | 1.7 | true | ATCANGKTVGDASCCAWFDVLDDIQANMFHGGQCGAEAHESIRLVFHDSIAISPAMEAKGKFGGGGADGSIMIFDTIETAFHPNIGLDEVVAMQKPFVQKHGVTPGDFIAFAGAVALSNCPGAPQMNFFTGRKPATQPAPDGLVPEPFHTVDQIIARVNDAGEFDELELVWMLSAHSVAAVNDVDPTVQGLPFDSTPGIFDSQFFVETQFRGTLFPGSGGNQGEVESGMAGEIRIQTDHTLARDSRTACEWQSFVGNQSKLVDDFQFIFLALTQLGQDPNAMTDCSDVIPLSKPIPGNGPFSFFPPGKSHSDIEQACAET... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.B | true | true | 408.174408 | false | 1 | 1 |
1llr__1__1.B_1.C__1.H_1.I | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | B | 1.B | NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1 | FNG | 1.H | true | false | 344.085571 | false | 2 | 2 |
1llr__1__1.B_1.C__1.H_1.I | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | B | 1.B | CCCOCCOCCOCCCNc1c(N)c(=O)c1=O | LNQ | 1.I | true | false | 300.168518 | false | 2 | 2 |
1llu__1__1.C_1.D__1.R_1.T_1.U | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | C | 1.C | [Zn+2] | ZN | 1.R | false | false | 63.928043 | true | 2 | 3 |
1llu__1__1.C_1.D__1.R_1.T_1.U | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | C | 1.C | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.T | true | false | 663.109131 | true | 2 | 3 |
1llp__1__1.A__1.C | train | 1llp | X-RAY DIFFRACTION | 1.7 | true | ATCANGKTVGDASCCAWFDVLDDIQANMFHGGQCGAEAHESIRLVFHDSIAISPAMEAKGKFGGGGADGSIMIFDTIETAFHPNIGLDEVVAMQKPFVQKHGVTPGDFIAFAGAVALSNCPGAPQMNFFTGRKPATQPAPDGLVPEPFHTVDQIIARVNDAGEFDELELVWMLSAHSVAAVNDVDPTVQGLPFDSTPGIFDSQFFVETQFRGTLFPGSGGNQGEVESGMAGEIRIQTDHTLARDSRTACEWQSFVGNQSKLVDDFQFIFLALTQLGQDPNAMTDCSDVIPLSKPIPGNGPFSFFPPGKSHSDIEQACAET... | A | 1.A | OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | MAN | 1.C | true | true | 180.063385 | false | 1 | 1 |
1llf__1__1.B__1.E | train | 1llf | X-RAY DIFFRACTION | 1.4 | true | APTAKLANGDTITGLNAIINEAFLGIPFAEPPVGNLRFKDPVPYSGSLNGQKFTSYGPSCMQQNPEGTFEENLGKTALDLVMQSKVFQAVLPQSEDCLTINVVRPPGTKAGANLPVMLWIFGGGFEIGSPTIFPPAQMVTKSVLMGKPIIHVAVNYRVASWGFLAGDDIKAEGSGNAGLKDQRLGMQWVADNIAGFGGDPSKVTIFGESAGSMSVLCHLIWNDGDNTYKGKPLFRAGIMQSGAMVPSDPVDGTYGNEIYDLFVSSAGCGSASDKLACLRSASSDTLLDATNNTPGFLAYSSLRLSYLPRPDGKNITDDMY... | B | 1.B | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.E | true | true | 408.174408 | false | 1 | 1 |
1llu__1__1.A_1.B__1.N_1.P_1.Q | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | B | 1.B | [Zn+2] | ZN | 1.N | false | false | 63.928043 | true | 2 | 3 |
1llu__1__1.A_1.B__1.N_1.P_1.Q | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | A | 1.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.P | true | false | 663.109131 | true | 2 | 3 |
1llf__1__1.A__1.D | train | 1llf | X-RAY DIFFRACTION | 1.4 | true | APTAKLANGDTITGLNAIINEAFLGIPFAEPPVGNLRFKDPVPYSGSLNGQKFTSYGPSCMQQNPEGTFEENLGKTALDLVMQSKVFQAVLPQSEDCLTINVVRPPGTKAGANLPVMLWIFGGGFEIGSPTIFPPAQMVTKSVLMGKPIIHVAVNYRVASWGFLAGDDIKAEGSGNAGLKDQRLGMQWVADNIAGFGGDPSKVTIFGESAGSMSVLCHLIWNDGDNTYKGKPLFRAGIMQSGAMVPSDPVDGTYGNEIYDLFVSSAGCGSASDKLACLRSASSDTLLDATNNTPGFLAYSSLRLSYLPRPDGKNITDDMY... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.D | true | true | 408.174408 | true | 1 | 1 |
1llu__1__1.A_1.B__1.I_1.K_1.L | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | A | 1.A | [Zn+2] | ZN | 1.I | false | false | 63.928043 | true | 2 | 3 |
1llu__1__1.A_1.B__1.I_1.K_1.L | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | A | 1.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.K | true | false | 663.109131 | true | 2 | 3 |
1llf__1__1.A__1.C | train | 1llf | X-RAY DIFFRACTION | 1.4 | true | APTAKLANGDTITGLNAIINEAFLGIPFAEPPVGNLRFKDPVPYSGSLNGQKFTSYGPSCMQQNPEGTFEENLGKTALDLVMQSKVFQAVLPQSEDCLTINVVRPPGTKAGANLPVMLWIFGGGFEIGSPTIFPPAQMVTKSVLMGKPIIHVAVNYRVASWGFLAGDDIKAEGSGNAGLKDQRLGMQWVADNIAGFGGDPSKVTIFGESAGSMSVLCHLIWNDGDNTYKGKPLFRAGIMQSGAMVPSDPVDGTYGNEIYDLFVSSAGCGSASDKLACLRSASSDTLLDATNNTPGFLAYSSLRLSYLPRPDGKNITDDMY... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.C | true | true | 408.174408 | true | 1 | 1 |
1llu__2__1.E_1.F__1.AA_1.CA_1.DA | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | E | 1.E | [Zn+2] | ZN | 1.AA | false | false | 63.928043 | true | 2 | 3 |
1llu__2__1.E_1.F__1.AA_1.CA_1.DA | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | E | 1.E | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.CA | true | false | 663.109131 | true | 2 | 3 |
1lkd__1__7.A__7.B_7.D_7.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 7.A | [Fe+2] | FE2 | 7.B | false | false | 55.933842 | false | 1 | 3 |
1lkd__1__7.A__7.B_7.D_7.F | train | 1lkd | X-RAY DIFFRACTION | 1.7 | true | SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA | A | 7.A | Oc1cccc(-c2c(Cl)cccc2Cl)c1O | BP6 | 7.D | true | false | 253.990128 | false | 1 | 3 |
1llr__1__1.C_1.D__1.J_1.K | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | C | 1.C | NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1 | FNG | 1.J | true | false | 344.085571 | false | 2 | 2 |
1llr__1__1.C_1.D__1.J_1.K | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | C | 1.C | CCCOCCOCCOCCCNc1c(N)c(=O)c1=O | LNQ | 1.K | true | false | 300.168518 | false | 2 | 2 |
1llu__1__1.C_1.D__1.W_1.Y_1.Z | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | D | 1.D | [Zn+2] | ZN | 1.W | false | false | 63.928043 | true | 2 | 3 |
1llu__1__1.C_1.D__1.W_1.Y_1.Z | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | C | 1.C | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.Y | true | false | 663.109131 | true | 2 | 3 |
1llu__2__1.G_1.H__1.JA_1.LA_1.MA | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | G | 1.G | [Zn+2] | ZN | 1.JA | false | false | 63.928043 | true | 2 | 3 |
1llu__2__1.G_1.H__1.JA_1.LA_1.MA | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | G | 1.G | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.LA | true | false | 663.109131 | true | 2 | 3 |
1lmc__1__1.A__1.B | train | 1lmc | X-RAY DIFFRACTION | 2 | true | KVYDRCELARALKASGMDGYAGNSLPNWVCLSKWESSYNTQATNRNTDGSTDYGIFQINSRYWCDDGRTPGAKNVCGIRCSQLLTDDLTVAIRCAKRVVLDPNGIGAWVAWRLHCQNQDLRSYVAGCGV | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2C[C@@H](C(=O)NCCS(=O)(=O)O)N[C@@H]2CO)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O | BUL | 1.B | true | false | 551.10907 | false | 1 | 1 |
1llr__1__1.D_1.E__1.L_1.M | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | D | 1.D | NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1 | FNG | 1.L | true | false | 344.085571 | false | 2 | 2 |
1llr__1__1.D_1.E__1.L_1.M | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | D | 1.D | CCCOCCOCCOCCCNc1c(N)c(=O)c1=O | LNQ | 1.M | true | false | 300.168518 | false | 2 | 2 |
1llu__2__1.E_1.F__1.FA_1.HA_1.IA | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | F | 1.F | [Zn+2] | ZN | 1.FA | false | false | 63.928043 | true | 2 | 3 |
1llu__2__1.E_1.F__1.FA_1.HA_1.IA | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | E | 1.E | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.HA | true | false | 663.109131 | true | 2 | 3 |
1llu__2__1.G_1.H__1.OA_1.QA_1.RA | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | H | 1.H | [Zn+2] | ZN | 1.OA | false | false | 63.928043 | true | 2 | 3 |
1llu__2__1.G_1.H__1.OA_1.QA_1.RA | train | 1llu | X-RAY DIFFRACTION | 2.3 | true | MTLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAAEGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCCEHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAPILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAIDIDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFGQAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEALDFAGEGLVKATIHPGKLD... | G | 1.G | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.QA | true | false | 663.109131 | true | 2 | 3 |
1lm3__1__1.A__1.D | train | 1lm3 | X-RAY DIFFRACTION | 2.7 | true | ADLEDNMETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDIRHGYDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYHQKYL | A | 1.A | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.D | true | false | 616.177307 | false | 1 | 1 |
1llr__1__1.A_1.B__1.F_1.G | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | A | 1.A | NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1 | FNG | 1.F | true | false | 344.085571 | false | 2 | 2 |
1llr__1__1.A_1.B__1.F_1.G | train | 1llr | X-RAY DIFFRACTION | 1.46 | true | TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | A | 1.A | CCCOCCOCCOCCCNc1c(N)c(=O)c1=O | LNQ | 1.G | true | false | 300.168518 | false | 2 | 2 |
1lmp__1__1.A__1.B | train | 1lmp | X-RAY DIFFRACTION | 2 | true | KVYDRCELARALKASGMDGYAGNSLPNWVCLSKWESSYNTQATNRNTDGSTDYGIFQINSRYWCDDGRTPGAKNVCGIRCSQLLTDDLTVAIRCAKRVVLDPNGIGAWVAWRLHCQNQDLRSYVAGCGV | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@@H]1O | NDG-NAG-NAG | 1.B | true | false | 627.248657 | false | 1 | 1 |
1lmq__1__1.A__1.B | train | 1lmq | X-RAY DIFFRACTION | 1.6 | true | KVYDRCELARALKASGMDGYAGNSLPNWVCLSKWESSYNTQATNRNTDGSTDYGIFQINSRYWCDDGRTPGAKNVCGIRCSQLLTDDLTVAIRCAKRVVLDPNGIGAWVAWRLHCQNQDLRSYVAGCGV | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@@H]1O | NDG-NAG-NAG-NAG | 1.B | true | false | 830.328064 | false | 1 | 1 |
1lmo__1__1.A__1.B | train | 1lmo | X-RAY DIFFRACTION | 1.8 | true | KVYDRCELARALKASGMDGYAGNSLPNWVCLSKWESSYNTQATNRNTDGSTDYGIFQINSRYWCDDGRTPGAKNVCGIRCSQLLTDDLTVAIRCAKRVVLDPNGIGAWVAWRLHCQNQDLRSYVAGCGV | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O | NAG-NAG | 1.B | true | false | 424.169312 | false | 1 | 1 |
1lmw__1__1.B__1.E | train | 1lmw | X-RAY DIFFRACTION | 2.5 | true | IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEENGLAL | B | 1.B | NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)[C@H](O)CCl | 0GJ | 1.E | true | true | 395.18042 | false | 1 | 1 |
1lmt__1__1.A__1.B | train | 1lmt | X-RAY DIFFRACTION | 1.6 | true | KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVCRGDSCNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O | NAG-NAG-NAG | 1.B | true | false | 627.248657 | false | 1 | 1 |
1lm3__1__1.B__1.G | train | 1lm3 | X-RAY DIFFRACTION | 2.7 | true | ADLEDNMETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDIRHGYDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYHQKYL | B | 1.B | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.G | true | false | 616.177307 | false | 1 | 1 |
1lmw__2__1.D__1.F | train | 1lmw | X-RAY DIFFRACTION | 2.5 | true | IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEENGLAL | D | 1.D | NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)[C@H](O)CCl | 0GJ | 1.F | true | true | 395.18042 | false | 1 | 1 |
1lmw__2__1.D__1.C | train | 1lmw | X-RAY DIFFRACTION | 2.5 | true | IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEENGLAL | D | 1.D | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C=O | CYS-GLY-GLN-LYS-THR-LEU-ARG-PRO | 1.C | true | false | 885.485474 | false | 1 | 1 |
1lmw__1__1.B__1.A | train | 1lmw | X-RAY DIFFRACTION | 2.5 | true | IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEENGLAL | B | 1.B | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O | CYS-GLY-GLN-LYS-THR-LEU-ARG-PRO-ARG | 1.A | true | false | 900.496338 | false | 1 | 1 |
1ln6__1__1.A__1.B | train | 1ln6 | SOLUTION NMR | null | true | MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTT... | A | 1.A | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | RET | 1.B | true | false | 284.21402 | false | 1 | 1 |
1lna__1__1.A__1.B_1.C | train | 1lna | X-RAY DIFFRACTION | 1.9 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | CC(C)[C@H](N)C(=O)O | VAL | 1.B | true | false | 117.078979 | false | 1 | 2 |
1lna__1__1.A__1.B_1.C | train | 1lna | X-RAY DIFFRACTION | 1.9 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | N[C@@H](CCCC[NH3+])C(=O)O | LYS | 1.C | true | false | 147.112808 | false | 1 | 2 |
1lnb__1__1.A__1.B_1.C | train | 1lnb | X-RAY DIFFRACTION | 1.8 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | CC(C)[C@H](N)C(=O)O | VAL | 1.B | true | false | 117.078979 | false | 1 | 2 |
1lnb__1__1.A__1.B_1.C | train | 1lnb | X-RAY DIFFRACTION | 1.8 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | N[C@@H](CCCC[NH3+])C(=O)O | LYS | 1.C | true | false | 147.112808 | false | 1 | 2 |
1lnf__1__1.A__1.B_1.C | train | 1lnf | X-RAY DIFFRACTION | 1.7 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | CC(C)[C@H](N)C(=O)O | VAL | 1.B | true | false | 117.078979 | false | 1 | 2 |
1lnf__1__1.A__1.B_1.C | train | 1lnf | X-RAY DIFFRACTION | 1.7 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | N[C@@H](CCCC[NH3+])C(=O)O | LYS | 1.C | true | false | 147.112808 | false | 1 | 2 |
1lne__1__1.A__1.B_1.C_1.D | train | 1lne | X-RAY DIFFRACTION | 1.7 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | CC(C)[C@H](N)C(=O)O | VAL | 1.B | true | false | 117.078979 | false | 1 | 3 |
1lne__1__1.A__1.B_1.C_1.D | train | 1lne | X-RAY DIFFRACTION | 1.7 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | N[C@@H](CCCC[NH3+])C(=O)O | LYS | 1.C | true | false | 147.112808 | false | 1 | 3 |
1lne__1__1.A__1.B_1.C_1.D | train | 1lne | X-RAY DIFFRACTION | 1.7 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | [Cd+2] | CD | 1.D | false | false | 113.90226 | false | 1 | 3 |
1lnd__1__1.A__1.B_1.C | train | 1lnd | X-RAY DIFFRACTION | 1.7 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | CC(C)[C@H](N)C(=O)O | VAL | 1.B | true | false | 117.078979 | false | 1 | 2 |
1lnd__1__1.A__1.B_1.C | train | 1lnd | X-RAY DIFFRACTION | 1.7 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | N[C@@H](CCCC[NH3+])C(=O)O | LYS | 1.C | true | false | 147.112808 | false | 1 | 2 |
1lnc__1__1.A__1.B_1.C | train | 1lnc | X-RAY DIFFRACTION | 1.8 | true | ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | A | 1.A | CC(C)[C@H](N)C(=O)O | VAL | 1.B | true | false | 117.078979 | false | 1 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.