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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1ev4__2__1.B_1.C__1.G | train | 1ev4 | X-RAY DIFFRACTION | 2.2 | true | SGKPVLHYFNARGRMECIRFLLAAAGVEFDEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIMQLVICPPDQKEAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNKLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPGSQRKLPMDAKQIEEARKIYKF | B | 1.B | N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O | GTS | 1.G | true | false | 355.068542 | false | 2 | 1 |
1ev6__1__1.B_1.D_1.G_1.H__1.V | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Cc1cccc(O)c1 | CRS | 1.V | true | false | 108.057518 | true | 4 | 1 |
1ev6__1__1.B_1.D_1.G_1.H__1.V | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | G | 1.G | Cc1cccc(O)c1 | CRS | 1.V | true | false | 108.057518 | true | 4 | 1 |
1ev6__1__1.B_1.D_1.I_1.J__1.W | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Cc1cccc(O)c1 | CRS | 1.W | true | false | 108.057518 | false | 4 | 1 |
1ev6__1__1.B_1.D_1.I_1.J__1.W | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | I | 1.I | Cc1cccc(O)c1 | CRS | 1.W | true | false | 108.057518 | false | 4 | 1 |
1ev9__1__1.A_2.A__1.E | train | 1ev9 | X-RAY DIFFRACTION | 2.2 | true | SGKPVLHYFNARGRMECIRFLLAAAGVEFDEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIMQLVICPPDQKEAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNKLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPGSQRKLPMDAKQIEEARKIFKF | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O | GTS | 1.E | true | false | 355.068542 | false | 2 | 1 |
1ev9__2__1.B_1.C__1.G | train | 1ev9 | X-RAY DIFFRACTION | 2.2 | true | SGKPVLHYFNARGRMECIRFLLAAAGVEFDEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIMQLVICPPDQKEAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNKLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPGSQRKLPMDAKQIEEARKIFKF | B | 1.B | N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O | GTS | 1.G | true | false | 355.068542 | false | 2 | 1 |
1ev4__1__1.A_2.A__2.E | train | 1ev4 | X-RAY DIFFRACTION | 2.2 | true | SGKPVLHYFNARGRMECIRFLLAAAGVEFDEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIMQLVICPPDQKEAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNKLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPGSQRKLPMDAKQIEEARKIYKF | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O | GTS | 2.E | true | false | 355.068542 | false | 2 | 1 |
1ev6__1__1.E_1.F_1.J_1.L__1.U | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | E | 1.E | Cc1cccc(O)c1 | CRS | 1.U | true | false | 108.057518 | false | 4 | 1 |
1ev6__1__1.E_1.F_1.J_1.L__1.U | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | F | 1.F | Cc1cccc(O)c1 | CRS | 1.U | true | false | 108.057518 | false | 4 | 1 |
1eu1__1__1.A__1.D | train | 1eu1 | X-RAY DIFFRACTION | 1.3 | true | EGLANGEVMSGCHWGVFKARVENGRAVAFEPWDKDPAPSHQLPGVLDSIYSPTRIKYPMVRREFLEKGVNADRSTRGNGDFVRVTWDEALDLVARELKRVQESYGPTGTFGGSYGWKSPGRLHNCQVLMRRALNLAGGFVNSSGDYSTAAAQIIMPHVMGTLEVYEQQTAWPVVVENTDLMVFWAADPMKTNEIGWVIPDHGAYAGMKALKEKGTRVICINPVRTETADYFGADVVSPRPQTDVALMLGMAHTLYSEDLHDKDFLENCTTGFDLFAAYLTGESDGTPKTAEWAAEICGLPAEQIRELARSFVAGRTMLAA... | A | 1.A | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | GLC | 1.D | true | false | 180.063385 | false | 1 | 1 |
1ev9__2__1.B_1.C__1.I | train | 1ev9 | X-RAY DIFFRACTION | 2.2 | true | SGKPVLHYFNARGRMECIRFLLAAAGVEFDEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIMQLVICPPDQKEAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNKLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPGSQRKLPMDAKQIEEARKIFKF | B | 1.B | N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O | GTS | 1.I | true | false | 355.068542 | false | 2 | 1 |
1ev6__1__1.C_1.D_1.J_1.L__1.R | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | C | 1.C | Cc1cccc(O)c1 | CRS | 1.R | true | false | 108.057518 | false | 4 | 1 |
1ev6__1__1.C_1.D_1.J_1.L__1.R | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | D | 1.D | Cc1cccc(O)c1 | CRS | 1.R | true | false | 108.057518 | false | 4 | 1 |
1ev6__1__1.F_1.H_1.K_1.L__1.X | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | F | 1.F | Cc1cccc(O)c1 | CRS | 1.X | true | false | 108.057518 | true | 4 | 1 |
1ev6__1__1.F_1.H_1.K_1.L__1.X | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | K | 1.K | Cc1cccc(O)c1 | CRS | 1.X | true | false | 108.057518 | true | 4 | 1 |
1eve__1__1.A__1.D | train | 1eve | X-RAY DIFFRACTION | 2.5 | true | DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQIL... | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.D | true | true | 221.089935 | false | 1 | 1 |
1ev9__1__1.A_2.A__2.E | train | 1ev9 | X-RAY DIFFRACTION | 2.2 | true | SGKPVLHYFNARGRMECIRFLLAAAGVEFDEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIMQLVICPPDQKEAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNKLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPGSQRKLPMDAKQIEEARKIFKF | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O | GTS | 2.E | true | false | 355.068542 | false | 2 | 1 |
1eve__1__1.A__1.C | train | 1eve | X-RAY DIFFRACTION | 2.5 | true | DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQIL... | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.C | true | true | 221.089935 | false | 1 | 1 |
1evj__1__1.A__1.E | train | 1evj | X-RAY DIFFRACTION | 2.7 | true | RRFGYAIVGLGKYALNQILPGFAGCQHSRIEALVDGNAEKAKIVAAEYGVDPRKIYDYSNFDKIAKDPKIDAVYIILPNSLHAEFAIRAFKAGKHVMCEKPMATSVADCQRMIDAAKAANKKLMIGYRCHYDPMNRAAVKLIRENQLGKLGMVTTDNSDVMDQNDPAQQWRLRRELAGGGSLMDIGIYGLNGTRYLLGEEPIEVRAYTYSDPNDERFVEVEDRIIWQMRFRSGALSHGASSYSTTTTSRFSVQGDKAVLLMDPATGYYQNLISVQTPGHANQSMMPQFIMPANNQFSAQLDHLAEAVINNKPVRSPGEEG... | 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.E | true | false | 663.109131 | false | 1 | 1 |
1evr__1__1.B_1.D_1.G_1.H__1.U | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Oc1cccc(O)c1 | RCO | 1.U | true | false | 110.036781 | true | 4 | 1 |
1evr__1__1.B_1.D_1.G_1.H__1.U | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | G | 1.G | Oc1cccc(O)c1 | RCO | 1.U | true | false | 110.036781 | true | 4 | 1 |
1evr__1__1.B_1.F_1.I_1.J__1.P | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Oc1cccc(O)c1 | RCO | 1.P | true | false | 110.036781 | false | 4 | 1 |
1evr__1__1.B_1.F_1.I_1.J__1.P | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | I | 1.I | Oc1cccc(O)c1 | RCO | 1.P | true | false | 110.036781 | false | 4 | 1 |
1eve__1__1.A__1.F | train | 1eve | X-RAY DIFFRACTION | 2.5 | true | DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQIL... | A | 1.A | COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2 | E20 | 1.F | true | false | 379.214752 | false | 1 | 1 |
1eth__1__1.A_1.C__1.F | train | 1eth | X-RAY DIFFRACTION | 2.8 | true | SEVCFPRLGCFSDDAPWAGIVQRPLKILPWSPKDVDTRFLLYTNQNQNNYQELVADPSTITNSNFRMDRKTRFIIHGFIDKGEEDWLSNICKNLFKVESVNCICVDWKGGSRTGYTQASQNIRIVGAEVAYFVEVLKSSLGYSPSNVHVIGHSLGSHAAGEAGRRTNGTIERITGLDPAEPCFQGTPELVRLDPSDAKFVDVIHTDAAPIIPNLGFGMSQTVGHLDFFPNGGKQMPGCQKNILSQIVDIDGIWEGTRDFVACNHLRSYKYYADSILNPDGFAGFPCDSYNVFTANKCFPCPSEGCPQMGHYADRFPGKTN... | 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]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O | NAG-NAG-BMA-BMA-BMA | 1.F | true | true | 894.332886 | false | 2 | 1 |
1evr__1__1.B_1.D_1.I_1.J__1.V | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Oc1cccc(O)c1 | RCO | 1.V | true | false | 110.036781 | false | 4 | 1 |
1evr__1__1.B_1.D_1.I_1.J__1.V | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | I | 1.I | Oc1cccc(O)c1 | RCO | 1.V | true | false | 110.036781 | false | 4 | 1 |
1evr__1__1.A_1.B_1.G_1.H__1.N | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | A | 1.A | Oc1cccc(O)c1 | RCO | 1.N | true | false | 110.036781 | false | 4 | 1 |
1evr__1__1.A_1.B_1.G_1.H__1.N | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Oc1cccc(O)c1 | RCO | 1.N | true | false | 110.036781 | false | 4 | 1 |
1evj__1__1.C__1.G | train | 1evj | X-RAY DIFFRACTION | 2.7 | true | RRFGYAIVGLGKYALNQILPGFAGCQHSRIEALVDGNAEKAKIVAAEYGVDPRKIYDYSNFDKIAKDPKIDAVYIILPNSLHAEFAIRAFKAGKHVMCEKPMATSVADCQRMIDAAKAANKKLMIGYRCHYDPMNRAAVKLIRENQLGKLGMVTTDNSDVMDQNDPAQQWRLRRELAGGGSLMDIGIYGLNGTRYLLGEEPIEVRAYTYSDPNDERFVEVEDRIIWQMRFRSGALSHGASSYSTTTTSRFSVQGDKAVLLMDPATGYYQNLISVQTPGHANQSMMPQFIMPANNQFSAQLDHLAEAVINNKPVRSPGEEG... | 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.G | true | false | 663.109131 | true | 1 | 1 |
1evr__1__1.A_1.B_1.F_1.H__1.M | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | A | 1.A | Oc1cccc(O)c1 | RCO | 1.M | true | false | 110.036781 | true | 4 | 1 |
1evr__1__1.A_1.B_1.F_1.H__1.M | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Oc1cccc(O)c1 | RCO | 1.M | true | false | 110.036781 | true | 4 | 1 |
1eve__1__1.A__1.E | train | 1eve | X-RAY DIFFRACTION | 2.5 | true | DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQIL... | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.E | true | true | 221.089935 | false | 1 | 1 |
1evr__1__1.F_1.H_1.K_1.L__1.Y | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | F | 1.F | Oc1cccc(O)c1 | RCO | 1.Y | true | false | 110.036781 | true | 4 | 1 |
1evr__1__1.F_1.H_1.K_1.L__1.Y | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | K | 1.K | Oc1cccc(O)c1 | RCO | 1.Y | true | false | 110.036781 | true | 4 | 1 |
1ew0__1__1.A__1.B | train | 1ew0 | X-RAY DIFFRACTION | 1.4 | true | GSHMLETEDVVRARDAHLRSILDTVPDATVVSATDGTIVSFNAAAVRQFGYAEEEVIGQNLRILMPEPYRHEHDGYLQRYMATGEKRIIGIDRVVSGQRKDGSTFPMKLAVGEMRSGGERFFTGFIRDLT | 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.B | true | false | 616.177307 | false | 1 | 1 |
1evw__1__1.J__1.B_1.T | train | 1evw | X-RAY DIFFRACTION | 3.1 | true | MALTNAQILAVIDSWEETVGQFPVITHHVPLGGGLQGTLHCYEIPLAAPYGVGFAKNGPTRWQYKRTINQVVHRWGSHTVPFLLEPDNINGKTCTASHLCHNTRCHNPLHLCWESADDNKGRNWCPGPNGGCVHAVVCLRQGPLYGPGATVAGPQQRGSHFVV | J | 1.J | Cc1cn([C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@@](=O)(O)O... | DG-DA-DG-DA-DG-DT-DC-DA | 1.B | true | false | 2,537.43335 | false | 1 | 2 |
1evw__1__1.J__1.B_1.T | train | 1evw | X-RAY DIFFRACTION | 3.1 | true | MALTNAQILAVIDSWEETVGQFPVITHHVPLGGGLQGTLHCYEIPLAAPYGVGFAKNGPTRWQYKRTINQVVHRWGSHTVPFLLEPDNINGKTCTASHLCHNTRCHNPLHLCWESADDNKGRNWCPGPNGGCVHAVVCLRQGPLYGPGATVAGPQQRGSHFVV | J | 1.J | [Mg+2] | MG | 1.T | false | false | 23.983944 | false | 1 | 2 |
1evr__1__1.E_1.F_1.J_1.L__1.T | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | E | 1.E | Oc1cccc(O)c1 | RCO | 1.T | true | false | 110.036781 | true | 4 | 1 |
1evr__1__1.E_1.F_1.J_1.L__1.T | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | F | 1.F | Oc1cccc(O)c1 | RCO | 1.T | true | false | 110.036781 | true | 4 | 1 |
1ew6__1__1.A__1.D | train | 1ew6 | X-RAY DIFFRACTION | 1.78 | true | GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK | 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 |
1evw__2__1.L__1.F_1.M | train | 1evw | X-RAY DIFFRACTION | 3.1 | true | MALTNAQILAVIDSWEETVGQFPVITHHVPLGGGLQGTLHCYEIPLAAPYGVGFAKNGPTRWQYKRTINQVVHRWGSHTVPFLLEPDNINGKTCTASHLCHNTRCHNPLHLCWESADDNKGRNWCPGPNGGCVHAVVCLRQGPLYGPGATVAGPQQRGSHFVV | L | 1.L | Cc1cn([C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@](=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@](=O)(O)O[C@H... | DG-DA-DG-DA-DG-DT-DC-DA | 1.F | true | false | 2,537.43335 | false | 1 | 2 |
1evw__2__1.L__1.F_1.M | train | 1evw | X-RAY DIFFRACTION | 3.1 | true | MALTNAQILAVIDSWEETVGQFPVITHHVPLGGGLQGTLHCYEIPLAAPYGVGFAKNGPTRWQYKRTINQVVHRWGSHTVPFLLEPDNINGKTCTASHLCHNTRCHNPLHLCWESADDNKGRNWCPGPNGGCVHAVVCLRQGPLYGPGATVAGPQQRGSHFVV | L | 1.L | [Mg+2] | MG | 1.M | false | false | 23.983944 | false | 1 | 2 |
1evj__2__1.B__1.F | train | 1evj | X-RAY DIFFRACTION | 2.7 | true | RRFGYAIVGLGKYALNQILPGFAGCQHSRIEALVDGNAEKAKIVAAEYGVDPRKIYDYSNFDKIAKDPKIDAVYIILPNSLHAEFAIRAFKAGKHVMCEKPMATSVADCQRMIDAAKAANKKLMIGYRCHYDPMNRAAVKLIRENQLGKLGMVTTDNSDVMDQNDPAQQWRLRRELAGGGSLMDIGIYGLNGTRYLLGEEPIEVRAYTYSDPNDERFVEVEDRIIWQMRFRSGALSHGASSYSTTTTSRFSVQGDKAVLLMDPATGYYQNLISVQTPGHANQSMMPQFIMPANNQFSAQLDHLAEAVINNKPVRSPGEEG... | B | 1.B | 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.F | true | false | 663.109131 | true | 1 | 1 |
1ev3__1__1.B_1.D_2.C_2.D__2.H | train | 1ev3 | X-RAY DIFFRACTION | 1.78 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Cc1cccc(O)c1 | CRS | 2.H | true | false | 108.057518 | false | 4 | 1 |
1ev3__1__1.B_1.D_2.C_2.D__2.H | train | 1ev3 | X-RAY DIFFRACTION | 1.78 | true | GIVEQCCTSICSLYQLENYCN | C | 2.C | Cc1cccc(O)c1 | CRS | 2.H | true | false | 108.057518 | false | 4 | 1 |
1evw__1__1.I__1.D_1.Q | train | 1evw | X-RAY DIFFRACTION | 3.1 | true | MALTNAQILAVIDSWEETVGQFPVITHHVPLGGGLQGTLHCYEIPLAAPYGVGFAKNGPTRWQYKRTINQVVHRWGSHTVPFLLEPDNINGKTCTASHLCHNTRCHNPLHLCWESADDNKGRNWCPGPNGGCVHAVVCLRQGPLYGPGATVAGPQQRGSHFVV | I | 1.I | Cc1cn([C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)[nH]c4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO[P@](=O)(O)O[C@... | DG-DG-DT-DA-DG-DC-DC-DA | 1.D | true | false | 2,513.422119 | false | 1 | 2 |
1evw__1__1.I__1.D_1.Q | train | 1evw | X-RAY DIFFRACTION | 3.1 | true | MALTNAQILAVIDSWEETVGQFPVITHHVPLGGGLQGTLHCYEIPLAAPYGVGFAKNGPTRWQYKRTINQVVHRWGSHTVPFLLEPDNINGKTCTASHLCHNTRCHNPLHLCWESADDNKGRNWCPGPNGGCVHAVVCLRQGPLYGPGATVAGPQQRGSHFVV | I | 1.I | [Mg+2] | MG | 1.Q | false | false | 23.983944 | false | 1 | 2 |
1evj__2__1.D__1.H | train | 1evj | X-RAY DIFFRACTION | 2.7 | true | RRFGYAIVGLGKYALNQILPGFAGCQHSRIEALVDGNAEKAKIVAAEYGVDPRKIYDYSNFDKIAKDPKIDAVYIILPNSLHAEFAIRAFKAGKHVMCEKPMATSVADCQRMIDAAKAANKKLMIGYRCHYDPMNRAAVKLIRENQLGKLGMVTTDNSDVMDQNDPAQQWRLRRELAGGGSLMDIGIYGLNGTRYLLGEEPIEVRAYTYSDPNDERFVEVEDRIIWQMRFRSGALSHGASSYSTTTTSRFSVQGDKAVLLMDPATGYYQNLISVQTPGHANQSMMPQFIMPANNQFSAQLDHLAEAVINNKPVRSPGEEG... | D | 1.D | 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.H | true | false | 663.109131 | false | 1 | 1 |
1evr__1__1.C_1.D_1.J_1.L__1.Q | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | C | 1.C | Oc1cccc(O)c1 | RCO | 1.Q | true | false | 110.036781 | false | 4 | 1 |
1evr__1__1.C_1.D_1.J_1.L__1.Q | train | 1evr | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | D | 1.D | Oc1cccc(O)c1 | RCO | 1.Q | true | false | 110.036781 | false | 4 | 1 |
1ewa__1__1.A__1.D_1.E | train | 1ewa | X-RAY DIFFRACTION | 2.5 | true | GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK | 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 | 2 |
1ewa__1__1.A__1.D_1.E | train | 1ewa | X-RAY DIFFRACTION | 2.5 | true | GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK | A | 1.A | Oc1ccc(I)cc1 | IOL | 1.E | true | false | 219.938507 | false | 1 | 2 |
1ew6__1__1.B__1.F | train | 1ew6 | X-RAY DIFFRACTION | 1.78 | true | GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK | 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.F | true | false | 616.177307 | false | 1 | 1 |
1evw__2__1.K__1.H_1.N | train | 1evw | X-RAY DIFFRACTION | 3.1 | true | MALTNAQILAVIDSWEETVGQFPVITHHVPLGGGLQGTLHCYEIPLAAPYGVGFAKNGPTRWQYKRTINQVVHRWGSHTVPFLLEPDNINGKTCTASHLCHNTRCHNPLHLCWESADDNKGRNWCPGPNGGCVHAVVCLRQGPLYGPGATVAGPQQRGSHFVV | K | 1.K | Cc1cn([C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)[nH]c4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO[P@@](=O)(O)O[C... | DG-DG-DT-DA-DG-DC-DC-DA | 1.H | true | false | 2,513.422119 | false | 1 | 2 |
1evw__2__1.K__1.H_1.N | train | 1evw | X-RAY DIFFRACTION | 3.1 | true | MALTNAQILAVIDSWEETVGQFPVITHHVPLGGGLQGTLHCYEIPLAAPYGVGFAKNGPTRWQYKRTINQVVHRWGSHTVPFLLEPDNINGKTCTASHLCHNTRCHNPLHLCWESADDNKGRNWCPGPNGGCVHAVVCLRQGPLYGPGATVAGPQQRGSHFVV | K | 1.K | [Mg+2] | MG | 1.N | false | false | 23.983944 | false | 1 | 2 |
1eqd__1__1.A__1.B_1.C | train | 1eqd | X-RAY DIFFRACTION | 1.6 | true | ACTKNAIAQTGFNKDKYFNGDVWYVTDYLDLEPDDVPKRYCAALAAGTASGKLKEALYHYDPKTQDTFYDVSELQVESLGKYTANFKKVDKNGNVKVAVTAGNYYTFTVMYADDSSALIHTCLHKGNKDLGDLYAVLNRNKDAAAGDKVKSAVSAATLEFSKFISTKENNCAYDNDSLKSLLTK | A | 1.A | C=CC1=C(C=C)C2=N3->[Fe]45<-N6=C(C=c7c(CCC(=O)O)c(C)c(n74)=C2)C(CCC(=O)O)=C(C)C6=Cc2c(C=C)c(C=C)c(n25)C=C13 | HEV | 1.C | true | false | 640.177307 | false | 1 | 2 |
1ewj__1__1.A_1.B__1.J | train | 1ewj | X-RAY DIFFRACTION | 2.5 | true | MTDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHPGLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGGTMAALVDPDGTLLRLIQNELLAGIS | A | 1.A | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | BLM | 1.J | true | false | 1,415.526855 | false | 2 | 1 |
1ewa__1__1.B__1.G_1.H | train | 1ewa | X-RAY DIFFRACTION | 2.5 | true | GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK | 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 | 2 |
1ewa__1__1.B__1.G_1.H | train | 1ewa | X-RAY DIFFRACTION | 2.5 | true | GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK | B | 1.B | Oc1ccc(I)cc1 | IOL | 1.H | true | false | 219.938507 | false | 1 | 2 |
1ewj__1__1.A_1.B__1.I | train | 1ewj | X-RAY DIFFRACTION | 2.5 | true | MTDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHPGLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGGTMAALVDPDGTLLRLIQNELLAGIS | A | 1.A | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | BLM | 1.I | true | false | 1,415.526855 | false | 2 | 1 |
1ewj__2__1.C_1.D__1.K | train | 1ewj | X-RAY DIFFRACTION | 2.5 | true | MTDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHPGLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGGTMAALVDPDGTLLRLIQNELLAGIS | C | 1.C | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | BLM | 1.K | true | false | 1,415.526855 | false | 2 | 1 |
1ewj__3__1.E_1.F__1.M | train | 1ewj | X-RAY DIFFRACTION | 2.5 | true | MTDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHPGLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGGTMAALVDPDGTLLRLIQNELLAGIS | E | 1.E | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | BLM | 1.M | true | false | 1,415.526855 | false | 2 | 1 |
1ewk__1__1.A__1.C | train | 1ewk | X-RAY DIFFRACTION | 2.2 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDD... | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.C | true | true | 221.089935 | false | 1 | 1 |
1ewj__4__1.G_1.H__1.O | train | 1ewj | X-RAY DIFFRACTION | 2.5 | true | MTDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHPGLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGGTMAALVDPDGTLLRLIQNELLAGIS | G | 1.G | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | BLM | 1.O | true | false | 1,415.526855 | false | 2 | 1 |
1ewj__2__1.C_1.D__1.L | train | 1ewj | X-RAY DIFFRACTION | 2.5 | true | MTDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHPGLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGGTMAALVDPDGTLLRLIQNELLAGIS | C | 1.C | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | BLM | 1.L | true | false | 1,415.526855 | false | 2 | 1 |
1ewk__1__1.A__1.D | train | 1ewk | X-RAY DIFFRACTION | 2.2 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDD... | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.D | true | true | 221.089935 | false | 1 | 1 |
1ewk__1__1.B__1.K | train | 1ewk | X-RAY DIFFRACTION | 2.2 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDD... | B | 1.B | N[C@@H](CCC(=O)O)C(=O)O | GLU | 1.K | true | false | 147.053162 | true | 1 | 1 |
1ewj__3__1.E_1.F__1.N | train | 1ewj | X-RAY DIFFRACTION | 2.5 | true | MTDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHPGLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGGTMAALVDPDGTLLRLIQNELLAGIS | E | 1.E | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | BLM | 1.N | true | false | 1,415.526855 | false | 2 | 1 |
1ewk__1__1.B__1.I | train | 1ewk | X-RAY DIFFRACTION | 2.2 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDD... | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.I | true | true | 221.089935 | false | 1 | 1 |
1ewj__4__1.G_1.H__1.P | train | 1ewj | X-RAY DIFFRACTION | 2.5 | true | MTDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHPGLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGGTMAALVDPDGTLLRLIQNELLAGIS | G | 1.G | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | BLM | 1.P | true | false | 1,415.526855 | false | 2 | 1 |
1ewt__1__1.B__1.E | train | 1ewt | X-RAY DIFFRACTION | 3.7 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDD... | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.E | true | true | 221.089935 | false | 1 | 1 |
1ewy__1__1.A_1.C__1.D | train | 1ewy | X-RAY DIFFRACTION | 2.38 | true | TQAKAKHADVPVNLYRPNAPFIGKVISNEPLVKEGGIGIVQHIKFDLTGGNLKYIEGQSIGIIPPGVDKNGKPEKLRLYSIASTRHGDDVDDKTISLCVRQLEYKHPESGETVYGVCSTYLTHIEPGSEVKITGPVGKEMLLPDDPEANVIMLATGTGIAPMRTYLWRMFKDAERAANPEYQFKGFSWLVFGVPTTPNILYKEELEEIQQKYPDNFRLTYAISREQKNPQGGRMYIQDRVAEHADELWQLIKNQKTHTYICGLRGMEEGIDAALSAAAAKEGVTWSDYQKDLKKAGRWHVETY | A | 1.A | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.D | true | false | 785.157104 | false | 2 | 1 |
1ewy__1__1.A_1.C__1.D | train | 1ewy | X-RAY DIFFRACTION | 2.38 | true | ATFKVTLINEAEGTKHEIEVPDDEYILDAAEEQGYDLPFSCRAGACSTCAGKLVSGTVDQSDQSFLDDDQIEAGYVLTCVAYPTSDVVIQTHKEEDLY | C | 1.C | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.D | true | false | 785.157104 | false | 2 | 1 |
1ewy__2__1.B__1.E | train | 1ewy | X-RAY DIFFRACTION | 2.38 | true | TQAKAKHADVPVNLYRPNAPFIGKVISNEPLVKEGGIGIVQHIKFDLTGGNLKYIEGQSIGIIPPGVDKNGKPEKLRLYSIASTRHGDDVDDKTISLCVRQLEYKHPESGETVYGVCSTYLTHIEPGSEVKITGPVGKEMLLPDDPEANVIMLATGTGIAPMRTYLWRMFKDAERAANPEYQFKGFSWLVFGVPTTPNILYKEELEEIQQKYPDNFRLTYAISREQKNPQGGRMYIQDRVAEHADELWQLIKNQKTHTYICGLRGMEEGIDAALSAAAAKEGVTWSDYQKDLKKAGRWHVETY | B | 1.B | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.E | true | false | 785.157104 | false | 1 | 1 |
1ewk__1__1.A__1.F | train | 1ewk | X-RAY DIFFRACTION | 2.2 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDD... | A | 1.A | N[C@@H](CCC(=O)O)C(=O)O | GLU | 1.F | true | false | 147.053162 | true | 1 | 1 |
1ewk__1__1.B__1.H | train | 1ewk | X-RAY DIFFRACTION | 2.2 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDD... | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.H | true | true | 221.089935 | false | 1 | 1 |
1ev6__1__1.A_1.B_1.F_1.H__1.M | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | GIVEQCCTSICSLYQLENYCN | A | 1.A | Cc1cccc(O)c1 | CRS | 1.M | true | false | 108.057518 | true | 4 | 1 |
1ev6__1__1.A_1.B_1.F_1.H__1.M | train | 1ev6 | X-RAY DIFFRACTION | 1.9 | true | FVNQHLCGSHLVEALYLVCGERGFFYTPKT | B | 1.B | Cc1cccc(O)c1 | CRS | 1.M | true | false | 108.057518 | true | 4 | 1 |
1ex2__1__1.A__1.C | train | 1ex2 | X-RAY DIFFRACTION | 1.85 | true | MTKPLILASQSPRRKELLDLLQLPYSIIVSEVEEKLNRNFSPEENVQWLAKQKAKAVADLHPHAIVIGADTMVCLDGECLGKPQDQEEAASMLRRLSGRSHSVITAVSIQAENHSETFYDKTEVAFWSLSEEEIWTYIETKEPMDKAGAYGIQGRGALFVKKIDGDYYSVMGLPISKTMRALRHFDIRA | A | 1.A | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | GLC-FRU | 1.C | true | false | 342.116211 | false | 1 | 1 |
1ex9__1__1.A__1.C | train | 1ex9 | X-RAY DIFFRACTION | 2.54 | true | STYTQTKYPIVLAHGMLGFDNILGVDYWFGIPSALRRDGAQVYVTEVSQLDTSEVRGEQLLQQVEEIVALSGQPKVNLIGHSHGGPTIRYVAAVRPDLIASATSVGAPHKGSDTADFLRQIPPGSAGEAVLSGLVNSLGALISFLSSGSTGTQNSLGSLESLNSEGAARFNAKYPQGIPTSACGEGAYKVNGVSYYSWSGSSPLTNFLDPSDAFLGASSLTFKNGTANDGLVGTCSSHLGMVIRDNYRMNHLDEVNQVFGLTSLFETSPVSVYRQHANRLKNASL | A | 1.A | CCCCCCCCNC(=O)OC[C@H](CO[P@@](=O)(O)CCCCCCCC)OC(=O)NCCCCCCCC | OCP | 1.C | true | true | 578.406006 | false | 1 | 1 |
1exb__1__1.A__1.C | train | 1exb | X-RAY DIFFRACTION | 2.1 | true | LQFYRNLGKSGLRVSCLGLGTWVTFGGQITDEMAEHLMTLAYDNGINLFDTAEVYAAGKAEVVLGNIIKKKGWRRSSLVITTKIFWGGKAETERGLSRKHIIEGLKASLERLQLEYVDVVFANRPDPNTPMEETVRAMTHVINQGMAMYWGTSRWSSMEIMEAYSVARQFNLIPPICEQAEYHMFQREKVEVQLPELFHKIGVGAMTWSPLACGIVSGKYDSGIPPYSRASLKGYQWLKDKILSEEGRRQQAKLKELQAIAERLGCTLPQLAIAWCLRNEGVSSVLLGASNAEQLMENIGAIQVLPKLSSSIVHEIDSIL... | A | 1.A | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | NDP | 1.C | true | false | 745.091125 | true | 1 | 1 |
1exb__1__2.A__2.C | train | 1exb | X-RAY DIFFRACTION | 2.1 | true | LQFYRNLGKSGLRVSCLGLGTWVTFGGQITDEMAEHLMTLAYDNGINLFDTAEVYAAGKAEVVLGNIIKKKGWRRSSLVITTKIFWGGKAETERGLSRKHIIEGLKASLERLQLEYVDVVFANRPDPNTPMEETVRAMTHVINQGMAMYWGTSRWSSMEIMEAYSVARQFNLIPPICEQAEYHMFQREKVEVQLPELFHKIGVGAMTWSPLACGIVSGKYDSGIPPYSRASLKGYQWLKDKILSEEGRRQQAKLKELQAIAERLGCTLPQLAIAWCLRNEGVSSVLLGASNAEQLMENIGAIQVLPKLSSSIVHEIDSIL... | A | 2.A | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | NDP | 2.C | true | false | 745.091125 | true | 1 | 1 |
1exc__1__1.A_1.B__1.E_1.G | train | 1exc | X-RAY DIFFRACTION | 2.7 | true | MTKPLILASQSPRRKELLDLLQLPYSIIVSEVEEKLNRNFSPEENVQWLAKQKAKAVADLHPHAIVIGADTMVCLDGECLGKPQDQEEAASMLRRLSGRSHSVITAVSIQAENHSETFYDKTEVAFWSLSEEEIWTYIETKEPMDKAGAYGIQGRGALFVKKIDGDYYSVMGLPISKTMRALRHFDIRA | A | 1.A | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | DUT | 1.E | true | false | 467.973602 | false | 2 | 2 |
1exa__1__1.A__1.B | train | 1exa | X-RAY DIFFRACTION | 1.59 | true | DSYELSPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLSAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMKITDLRGISTKGAERAITLKMEIPGPMPPLIREMLENPEMFE | A | 1.A | CC1(C)CCC(C)(C)c2cc([C@@H](O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21 | 394 | 1.B | true | false | 399.184601 | true | 1 | 1 |
1exb__1__3.A__3.C | train | 1exb | X-RAY DIFFRACTION | 2.1 | true | LQFYRNLGKSGLRVSCLGLGTWVTFGGQITDEMAEHLMTLAYDNGINLFDTAEVYAAGKAEVVLGNIIKKKGWRRSSLVITTKIFWGGKAETERGLSRKHIIEGLKASLERLQLEYVDVVFANRPDPNTPMEETVRAMTHVINQGMAMYWGTSRWSSMEIMEAYSVARQFNLIPPICEQAEYHMFQREKVEVQLPELFHKIGVGAMTWSPLACGIVSGKYDSGIPPYSRASLKGYQWLKDKILSEEGRRQQAKLKELQAIAERLGCTLPQLAIAWCLRNEGVSSVLLGASNAEQLMENIGAIQVLPKLSSSIVHEIDSIL... | A | 3.A | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | NDP | 3.C | true | false | 745.091125 | true | 1 | 1 |
1exc__1__1.A__1.D | train | 1exc | X-RAY DIFFRACTION | 2.7 | true | MTKPLILASQSPRRKELLDLLQLPYSIIVSEVEEKLNRNFSPEENVQWLAKQKAKAVADLHPHAIVIGADTMVCLDGECLGKPQDQEEAASMLRRLSGRSHSVITAVSIQAENHSETFYDKTEVAFWSLSEEEIWTYIETKEPMDKAGAYGIQGRGALFVKKIDGDYYSVMGLPISKTMRALRHFDIRA | A | 1.A | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | DUT | 1.D | true | false | 467.973602 | false | 1 | 1 |
1exc__2__2.B__2.F | train | 1exc | X-RAY DIFFRACTION | 2.7 | true | MTKPLILASQSPRRKELLDLLQLPYSIIVSEVEEKLNRNFSPEENVQWLAKQKAKAVADLHPHAIVIGADTMVCLDGECLGKPQDQEEAASMLRRLSGRSHSVITAVSIQAENHSETFYDKTEVAFWSLSEEEIWTYIETKEPMDKAGAYGIQGRGALFVKKIDGDYYSVMGLPISKTMRALRHFDIRA | B | 2.B | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | DUT | 2.F | true | false | 467.973602 | false | 1 | 1 |
1exi__1__1.B__1.E | train | 1exi | X-RAY DIFFRACTION | 3.12 | true | MKESYYSIGEVSKLANVSIKALRYYDKIDLFKPAYVDPDTSYRYYTDSQLIHLDLIKSLKYIGTPLEEMKKAQDLEMEELFAFYTEQERQIREKLDFLSALEQTISLVKKRMKRQMEYPALGEVFVLDEEEIRIIQTEAEGIGPENVLNASYSKLKKFIESADGFTNNSYGATFSFQPYTSIDEMTYRHIFTPVLTNKQISSITPDMEITTIPKGRYACIAYNFSPEHYFLNLQKLIKYIADRQLTVVSDVYELIIPIHYSPKKQEEYRVEMKIRIAE | B | 1.B | c1ccc([Sb+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 118 | 1.E | true | false | 429.059753 | false | 1 | 1 |
1exc__2__1.A__1.E | train | 1exc | X-RAY DIFFRACTION | 2.7 | true | MTKPLILASQSPRRKELLDLLQLPYSIIVSEVEEKLNRNFSPEENVQWLAKQKAKAVADLHPHAIVIGADTMVCLDGECLGKPQDQEEAASMLRRLSGRSHSVITAVSIQAENHSETFYDKTEVAFWSLSEEEIWTYIETKEPMDKAGAYGIQGRGALFVKKIDGDYYSVMGLPISKTMRALRHFDIRA | A | 1.A | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | DUT | 1.E | true | false | 467.973602 | false | 1 | 1 |
1exj__1__2.B__2.E | train | 1exj | X-RAY DIFFRACTION | 3 | true | MKESYYSIGEVSKLANVSIKALRYYDKIDLFKPAYVDPDTSYRYYTDSQLIHLDLIKSLKYIGTPLEEMKKAQDLEMEELFAFYTEQERQIREKLDFLSALEQTISLVKKRMKRQMEYPALGEVFVLDEEEIRIIQTEAEGIGPENVLNASYSKLKKFIESADGFTNNSYGATFSFQPYTSIDEMTYRHIFTPVLTNKQISSITPDMEITTIPKGRYACIAYNFSPEHYFLNLQKLIKYIADRQLTVVSDVYELIIPIHYSPKKQEEYRVEMKIRIAE | B | 2.B | c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | P4P | 2.E | true | false | 339.1297 | false | 1 | 1 |
1exi__1__2.B__2.E | train | 1exi | X-RAY DIFFRACTION | 3.12 | true | MKESYYSIGEVSKLANVSIKALRYYDKIDLFKPAYVDPDTSYRYYTDSQLIHLDLIKSLKYIGTPLEEMKKAQDLEMEELFAFYTEQERQIREKLDFLSALEQTISLVKKRMKRQMEYPALGEVFVLDEEEIRIIQTEAEGIGPENVLNASYSKLKKFIESADGFTNNSYGATFSFQPYTSIDEMTYRHIFTPVLTNKQISSITPDMEITTIPKGRYACIAYNFSPEHYFLNLQKLIKYIADRQLTVVSDVYELIIPIHYSPKKQEEYRVEMKIRIAE | B | 2.B | c1ccc([Sb+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 118 | 2.E | true | false | 429.059753 | false | 1 | 1 |
1exf__1__1.A__1.B | train | 1exf | X-RAY DIFFRACTION | 2.1 | true | EVSAEEIKKHEEKWNKYYGVNAFNLPKELFSKVDEKDRQKYPYNTIGNVFVKGQTSATGVLIGKNTVLTNRHIAKFANGDPSKVSFRPSINTDDNGNTETPYGEYEVKEILQEPFGAGVDLALIRLKPDQNGVSLGDKISPAKIGTSNDLKDGDKLELIGYPFDHKVNQMHRSEIELTTLSRGLRYYGFTVPGNSGSGIFNSNGELVGIHSSKVSHLDREHQINYGVGIGNYVKRIINEKNE | A | 1.A | NCC(=O)O | GLY | 1.B | true | false | 75.032028 | false | 1 | 1 |
1exx__1__1.A__1.B | train | 1exx | X-RAY DIFFRACTION | 1.67 | true | DSYELSPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLSAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMKITDLRGISTKGAERAITLKMEIPGPMPPLIREMLENPEMFE | A | 1.A | CC1(C)CCC(C)(C)c2cc([C@H](O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21 | 961 | 1.B | true | false | 399.184601 | false | 1 | 1 |
1exj__1__1.B__1.E | train | 1exj | X-RAY DIFFRACTION | 3 | true | MKESYYSIGEVSKLANVSIKALRYYDKIDLFKPAYVDPDTSYRYYTDSQLIHLDLIKSLKYIGTPLEEMKKAQDLEMEELFAFYTEQERQIREKLDFLSALEQTISLVKKRMKRQMEYPALGEVFVLDEEEIRIIQTEAEGIGPENVLNASYSKLKKFIESADGFTNNSYGATFSFQPYTSIDEMTYRHIFTPVLTNKQISSITPDMEITTIPKGRYACIAYNFSPEHYFLNLQKLIKYIADRQLTVVSDVYELIIPIHYSPKKQEEYRVEMKIRIAE | B | 1.B | c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | P4P | 1.E | true | false | 339.1297 | false | 1 | 1 |
1exb__1__4.A__4.C | train | 1exb | X-RAY DIFFRACTION | 2.1 | true | LQFYRNLGKSGLRVSCLGLGTWVTFGGQITDEMAEHLMTLAYDNGINLFDTAEVYAAGKAEVVLGNIIKKKGWRRSSLVITTKIFWGGKAETERGLSRKHIIEGLKASLERLQLEYVDVVFANRPDPNTPMEETVRAMTHVINQGMAMYWGTSRWSSMEIMEAYSVARQFNLIPPICEQAEYHMFQREKVEVQLPELFHKIGVGAMTWSPLACGIVSGKYDSGIPPYSRASLKGYQWLKDKILSEEGRRQQAKLKELQAIAERLGCTLPQLAIAWCLRNEGVSSVLLGASNAEQLMENIGAIQVLPKLSSSIVHEIDSIL... | A | 4.A | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | NDP | 4.C | true | false | 745.091125 | true | 1 | 1 |
1exc__2__1.A__1.D | train | 1exc | X-RAY DIFFRACTION | 2.7 | true | MTKPLILASQSPRRKELLDLLQLPYSIIVSEVEEKLNRNFSPEENVQWLAKQKAKAVADLHPHAIVIGADTMVCLDGECLGKPQDQEEAASMLRRLSGRSHSVITAVSIQAENHSETFYDKTEVAFWSLSEEEIWTYIETKEPMDKAGAYGIQGRGALFVKKIDGDYYSVMGLPISKTMRALRHFDIRA | A | 1.A | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | DUT | 1.D | true | false | 467.973602 | false | 1 | 1 |
1exw__1__1.A__1.B | train | 1exw | X-RAY DIFFRACTION | 2.4 | true | DPPAPLPLVIWHGMGDSCCNPLSMGAIKKMVEKKIPGIHVLSLEIGKTLREDVENSFFLNVNSQVTTVCQILAKDPKLQQGYNAMGFSQGGQFLRAVAQRCPSPPMVNLISVGGQHQGVFGLPRCPGESSHICDFIRKTLNAGAYNKAIQERLVQAEYWHDPIREDIYRNHSIFLADINQERGVNESYKKNLMALKKFVMVKFLNDTIVDPVDSEWFGFYRSGQAKETIPLQESTLYTQDRLGLKAMDKAGQLVFLALEGDHLQLSEEWFYAHIIPFLE | 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 |
1exc__2__2.B__2.G | train | 1exc | X-RAY DIFFRACTION | 2.7 | true | MTKPLILASQSPRRKELLDLLQLPYSIIVSEVEEKLNRNFSPEENVQWLAKQKAKAVADLHPHAIVIGADTMVCLDGECLGKPQDQEEAASMLRRLSGRSHSVITAVSIQAENHSETFYDKTEVAFWSLSEEEIWTYIETKEPMDKAGAYGIQGRGALFVKKIDGDYYSVMGLPISKTMRALRHFDIRA | B | 2.B | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | DUT | 2.G | true | false | 467.973602 | false | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.