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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1n62__1__1.A_1.B__1.J_1.K | train | 1n62 | X-RAY DIFFRACTION | 1.09 | true | MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTEL... | B | 1.B | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.K | true | false | 696.022278 | false | 2 | 2 |
1n60__1__1.D_1.E__1.P_1.Q | train | 1n60 | X-RAY DIFFRACTION | 1.19 | true | MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE | D | 1.D | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.Q | true | false | 696.022278 | false | 2 | 2 |
1n60__1__1.D_1.E__1.P_1.Q | train | 1n60 | X-RAY DIFFRACTION | 1.19 | true | MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTEL... | E | 1.E | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.Q | true | false | 696.022278 | false | 2 | 2 |
1n62__1__1.D_1.E_1.F__1.Q | train | 1n62 | X-RAY DIFFRACTION | 1.09 | true | MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE | D | 1.D | 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.Q | true | false | 785.157104 | false | 3 | 1 |
1n62__1__1.D_1.E_1.F__1.Q | train | 1n62 | X-RAY DIFFRACTION | 1.09 | true | MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTEL... | E | 1.E | 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.Q | true | false | 785.157104 | false | 3 | 1 |
1n62__1__1.D_1.E_1.F__1.Q | train | 1n62 | X-RAY DIFFRACTION | 1.09 | true | MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN | F | 1.F | 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.Q | true | false | 785.157104 | false | 3 | 1 |
1n61__1__1.D_1.E__1.O_1.P | train | 1n61 | X-RAY DIFFRACTION | 1.3 | true | MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE | D | 1.D | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.P | true | false | 696.022278 | false | 2 | 2 |
1n61__1__1.D_1.E__1.O_1.P | train | 1n61 | X-RAY DIFFRACTION | 1.3 | true | MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTEL... | E | 1.E | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.P | true | false | 696.022278 | false | 2 | 2 |
1n6b__2__2.A__2.D_2.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | 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 | 1 | 2 |
1n6b__2__2.A__2.D_2.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | A | 2.A | Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1 | DMZ | 2.E | true | false | 327.104156 | false | 1 | 2 |
1n63__1__1.A_1.B__1.J_1.K | train | 1n63 | X-RAY DIFFRACTION | 1.21 | true | MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE | A | 1.A | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.K | true | false | 696.022278 | false | 2 | 2 |
1n63__1__1.A_1.B__1.J_1.K | train | 1n63 | X-RAY DIFFRACTION | 1.21 | true | MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTEL... | B | 1.B | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.K | true | false | 696.022278 | false | 2 | 2 |
1n63__1__1.D_1.E__1.O_1.P | train | 1n63 | X-RAY DIFFRACTION | 1.21 | true | MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE | D | 1.D | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.P | true | false | 696.022278 | false | 2 | 2 |
1n63__1__1.D_1.E__1.O_1.P | train | 1n63 | X-RAY DIFFRACTION | 1.21 | true | MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTEL... | E | 1.E | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.P | true | false | 696.022278 | false | 2 | 2 |
1n63__1__1.A_1.C__1.L | train | 1n63 | X-RAY DIFFRACTION | 1.21 | true | MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE | 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.L | true | false | 785.157104 | false | 2 | 1 |
1n63__1__1.A_1.C__1.L | train | 1n63 | X-RAY DIFFRACTION | 1.21 | true | MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN | 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.L | true | false | 785.157104 | false | 2 | 1 |
1n6d__1__1.A_1.C__1.B_1.M | train | 1n6d | X-RAY DIFFRACTION | 2.8 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | A | 1.A | CC(C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@]1(CCCCN)CC1=O | ARG-VAL-ARG-LYS-0QE | 1.B | true | false | 553.381226 | true | 2 | 2 |
1n6b__1__1.A__1.D_1.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | 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 |
1n6b__1__1.A__1.D_1.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | A | 1.A | Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1 | DMZ | 1.E | true | false | 327.104156 | false | 1 | 2 |
1n63__1__1.D_1.F__1.Q | train | 1n63 | X-RAY DIFFRACTION | 1.21 | true | MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE | D | 1.D | 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.Q | true | false | 785.157104 | false | 2 | 1 |
1n63__1__1.D_1.F__1.Q | train | 1n63 | X-RAY DIFFRACTION | 1.21 | true | MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN | F | 1.F | 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.Q | true | false | 785.157104 | false | 2 | 1 |
1n6b__2__1.A__1.D_1.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | 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 |
1n6b__2__1.A__1.D_1.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | A | 1.A | Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1 | DMZ | 1.E | true | false | 327.104156 | false | 1 | 2 |
1n6b__2__4.A__4.D_4.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | A | 4.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 | 4.D | true | false | 616.177307 | false | 1 | 2 |
1n6b__2__4.A__4.D_4.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | A | 4.A | Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1 | DMZ | 4.E | true | false | 327.104156 | false | 1 | 2 |
1n6d__1__1.A_1.C__1.D_1.N | train | 1n6d | X-RAY DIFFRACTION | 2.8 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | A | 1.A | CC(C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@]1(CCCCN)CC1=O | ARG-VAL-ARG-LYS-0QE | 1.D | true | false | 553.381226 | true | 2 | 2 |
1n6d__1__1.E_1.G__1.H_1.P | train | 1n6d | X-RAY DIFFRACTION | 2.8 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | E | 1.E | CC(C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@]1(CCCCN)CC1=O | ARG-VAL-ARG-LYS-0QE | 1.H | true | false | 553.381226 | true | 2 | 2 |
1n6b__2__3.A__3.D_3.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | A | 3.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 | 3.D | true | false | 616.177307 | false | 1 | 2 |
1n6b__2__3.A__3.D_3.E | train | 1n6b | X-RAY DIFFRACTION | 2.3 | true | MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQD... | A | 3.A | Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1 | DMZ | 3.E | true | false | 327.104156 | false | 1 | 2 |
1n6d__1__1.I_1.K__1.J_1.Q | train | 1n6d | X-RAY DIFFRACTION | 2.8 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | I | 1.I | CC(C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@]1(CCCCN)CC1=O | ARG-VAL-ARG-LYS-0QE | 1.J | true | false | 553.381226 | true | 2 | 2 |
1n6d__1__1.E_1.G__1.F_1.O | train | 1n6d | X-RAY DIFFRACTION | 2.8 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | E | 1.E | CC(C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@]1(CCCCN)CC1=O | ARG-VAL-ARG-LYS-0QE | 1.F | true | false | 553.381226 | true | 2 | 2 |
1n6e__1__1.I_1.K__1.J | train | 1n6e | X-RAY DIFFRACTION | 2.6 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | I | 1.I | C=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O | THR-GLN-LYS-ALA-ALA-ALA-GLU-LEU-THR-PHE-PHE-0QE | 1.J | true | false | 1,223.655029 | false | 2 | 1 |
1n6f__1__1.A_1.B__1.G | train | 1n6f | X-RAY DIFFRACTION | 2.7 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | A | 1.A | N=C(N)NCCC[C@H](NC(=O)C(=O)C(CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | DKT | 1.G | true | true | 771.416687 | false | 2 | 1 |
1n6e__1__1.A_1.C__1.B | train | 1n6e | X-RAY DIFFRACTION | 2.6 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | A | 1.A | C=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O | THR-GLN-LYS-ALA-ALA-ALA-GLU-LEU-THR-PHE-PHE-0QE | 1.B | true | false | 1,223.655029 | false | 2 | 1 |
1n6e__1__1.E_1.G__1.H | train | 1n6e | X-RAY DIFFRACTION | 2.6 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | E | 1.E | C=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O | THR-GLN-LYS-ALA-ALA-ALA-GLU-LEU-THR-PHE-PHE-0QE | 1.H | true | false | 1,223.655029 | false | 2 | 1 |
1n6e__1__1.A_1.C__1.D | train | 1n6e | X-RAY DIFFRACTION | 2.6 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | A | 1.A | C=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O | THR-GLN-LYS-ALA-ALA-ALA-GLU-LEU-THR-PHE-PHE-0QE | 1.D | true | false | 1,223.655029 | false | 2 | 1 |
1n6e__1__1.E_1.G__1.F | train | 1n6e | X-RAY DIFFRACTION | 2.6 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | E | 1.E | C=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O | THR-GLN-LYS-ALA-ALA-ALA-GLU-LEU-THR-PHE-PHE-0QE | 1.F | true | false | 1,223.655029 | false | 2 | 1 |
1n6f__1__1.C_1.D__1.I | train | 1n6f | X-RAY DIFFRACTION | 2.7 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | C | 1.C | N=C(N)NCCC[C@H](NC(=O)C(=O)C(CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | DKT | 1.I | true | true | 771.416687 | false | 2 | 1 |
1n6d__1__1.I_1.K__1.L_1.R | train | 1n6d | X-RAY DIFFRACTION | 2.8 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | I | 1.I | CC(C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@]1(CCCCN)CC1=O | ARG-VAL-ARG-LYS-0QE | 1.L | true | false | 553.381226 | true | 2 | 2 |
1n62__1__1.D_1.E__1.O_1.P | train | 1n62 | X-RAY DIFFRACTION | 1.09 | true | MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE | D | 1.D | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.P | true | false | 696.022278 | false | 2 | 2 |
1n62__1__1.D_1.E__1.O_1.P | train | 1n62 | X-RAY DIFFRACTION | 1.09 | true | MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTEL... | E | 1.E | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(S)=C3S)[C@@H](O)[C@H]2O)c(=O)n1 | MCN | 1.P | true | false | 696.022278 | false | 2 | 2 |
1n6f__1__1.C_1.D__1.J | train | 1n6f | X-RAY DIFFRACTION | 2.7 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | C | 1.C | N=C(N)NCCC[C@H](NC(=O)C(=O)C(CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | DKT | 1.J | true | true | 771.416687 | false | 2 | 1 |
1n6e__1__1.I_1.K__1.L | train | 1n6e | X-RAY DIFFRACTION | 2.6 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | I | 1.I | C=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O | THR-GLN-LYS-ALA-ALA-ALA-GLU-LEU-THR-PHE-PHE-0QE | 1.L | true | false | 1,223.655029 | false | 2 | 1 |
1n6f__1__1.A_1.B__1.H | train | 1n6f | X-RAY DIFFRACTION | 2.7 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | A | 1.A | N=C(N)NCCC[C@H](NC(=O)C(=O)C(CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | DKT | 1.H | true | true | 771.416687 | false | 2 | 1 |
1n6h__1__1.A__1.B_1.C | train | 1n6h | X-RAY DIFFRACTION | 1.51 | true | GNKICQFKLVLLGESAVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 2 |
1n6h__1__1.A__1.B_1.C | train | 1n6h | X-RAY DIFFRACTION | 1.51 | true | GNKICQFKLVLLGESAVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GNP | 1.C | true | false | 522.006653 | false | 1 | 2 |
1n7g__1__1.A_1.C__1.H_1.J | train | 1n7g | X-RAY DIFFRACTION | 2.2 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | C | 1.C | C[C@H]1O[C@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | GDR | 1.H | true | false | 589.082214 | true | 2 | 2 |
1n7g__1__1.A_1.C__1.H_1.J | train | 1n7g | X-RAY DIFFRACTION | 2.2 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | 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.J | true | false | 745.091125 | true | 2 | 2 |
1n6k__1__1.A__1.B_1.C_1.D | train | 1n6k | X-RAY DIFFRACTION | 1.55 | true | GNKICQFKLVLLGESPVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 3 |
1n6k__1__1.A__1.B_1.C_1.D | train | 1n6k | X-RAY DIFFRACTION | 1.55 | true | GNKICQFKLVLLGESPVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GDP | 1.C | true | false | 443.024323 | false | 1 | 3 |
1n6l__1__1.A__1.B_1.C | train | 1n6l | X-RAY DIFFRACTION | 1.6 | true | GNKICQFKLVLLGESPVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 2 |
1n6l__1__1.A__1.B_1.C | train | 1n6l | X-RAY DIFFRACTION | 1.6 | true | GNKICQFKLVLLGESPVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GTP | 1.C | true | false | 522.990662 | false | 1 | 2 |
1n7h__1__1.A__1.D | train | 1n7h | X-RAY DIFFRACTION | 1.8 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GDP | 1.D | true | false | 443.024323 | true | 1 | 1 |
1n7h__1__1.B_2.A__2.C | train | 1n7h | X-RAY DIFFRACTION | 1.8 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | B | 1.B | 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 | 2 | 1 |
1n6n__1__1.A__1.B_1.C | train | 1n6n | X-RAY DIFFRACTION | 1.6 | true | GNKICQFKLVLLGESRVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 2 |
1n6n__1__1.A__1.B_1.C | train | 1n6n | X-RAY DIFFRACTION | 1.6 | true | GNKICQFKLVLLGESRVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GNP | 1.C | true | false | 522.006653 | false | 1 | 2 |
1n6f__1__1.E_1.F__1.L | train | 1n6f | X-RAY DIFFRACTION | 2.7 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | E | 1.E | N=C(N)NCCC[C@H](NC(=O)C(=O)C(CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | DKT | 1.L | true | true | 771.416687 | false | 2 | 1 |
1n6o__1__1.A__1.B_1.C | train | 1n6o | X-RAY DIFFRACTION | 1.8 | true | GNKICQFKLVLLGESKVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 2 |
1n6o__1__1.A__1.B_1.C | train | 1n6o | X-RAY DIFFRACTION | 1.8 | true | GNKICQFKLVLLGESKVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GNP | 1.C | true | false | 522.006653 | false | 1 | 2 |
1n7g__1__1.B_1.D__1.K | train | 1n7g | X-RAY DIFFRACTION | 2.2 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | B | 1.B | 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.K | true | false | 745.091125 | true | 2 | 1 |
1n6r__1__1.A__1.B_1.C | train | 1n6r | X-RAY DIFFRACTION | 1.55 | true | GNKICQFKLVLLGESLVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 2 |
1n6r__1__1.A__1.B_1.C | train | 1n6r | X-RAY DIFFRACTION | 1.55 | true | GNKICQFKLVLLGESLVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GNP | 1.C | true | false | 522.006653 | false | 1 | 2 |
1n6y__1__1.A__1.E | train | 1n6y | X-RAY DIFFRACTION | 1.4 | true | IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | A | 1.A | NCc1ccccc1 | ABN | 1.E | true | false | 107.073502 | false | 1 | 1 |
1n7g__1__1.A_1.C__1.E_1.F | train | 1n7g | X-RAY DIFFRACTION | 2.2 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | 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.E | true | false | 745.091125 | true | 2 | 2 |
1n7g__1__1.A_1.C__1.E_1.F | train | 1n7g | X-RAY DIFFRACTION | 2.2 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | A | 1.A | C[C@H]1O[C@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | GDR | 1.F | true | false | 589.082214 | true | 2 | 2 |
1n7g__1__1.B_1.D__1.G_1.I | train | 1n7g | X-RAY DIFFRACTION | 2.2 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | B | 1.B | C[C@H]1O[C@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | GDR | 1.G | true | false | 589.082214 | true | 2 | 2 |
1n7g__1__1.B_1.D__1.G_1.I | train | 1n7g | X-RAY DIFFRACTION | 2.2 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | B | 1.B | 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.I | true | false | 745.091125 | true | 2 | 2 |
1n7h__1__1.A_2.B__2.E | train | 1n7h | X-RAY DIFFRACTION | 1.8 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | 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 | 2.E | true | false | 745.091125 | true | 2 | 1 |
1n7h__1__2.A__2.D | train | 1n7h | X-RAY DIFFRACTION | 1.8 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | A | 2.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GDP | 2.D | true | false | 443.024323 | true | 1 | 1 |
1n7h__1__1.B__1.F | train | 1n7h | X-RAY DIFFRACTION | 1.8 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | B | 1.B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GDP | 1.F | true | false | 443.024323 | true | 1 | 1 |
1n6i__1__1.A__1.B_1.C | train | 1n6i | X-RAY DIFFRACTION | 1.6 | true | GNKICQFKLVLLGESPVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 2 |
1n6i__1__1.A__1.B_1.C | train | 1n6i | X-RAY DIFFRACTION | 1.6 | true | GNKICQFKLVLLGESPVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GDP | 1.C | true | false | 443.024323 | false | 1 | 2 |
1n7h__1__2.B__2.F | train | 1n7h | X-RAY DIFFRACTION | 1.8 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | B | 2.B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GDP | 2.F | true | false | 443.024323 | true | 1 | 1 |
1n6f__1__1.E_1.F__1.K | train | 1n6f | X-RAY DIFFRACTION | 2.7 | true | MPSLMSFGSCQWIDQGRFSRSLYRNFKTFKLHEMHGLCMPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFPDGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVAGFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADGRRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIVGHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFSKGGSIYIFNPDTEKIEKIEIGDLESPEDRIIS... | E | 1.E | N=C(N)NCCC[C@H](NC(=O)C(=O)C(CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | DKT | 1.K | true | true | 771.416687 | false | 2 | 1 |
1n7i__2__1.B__1.F | train | 1n7i | X-RAY DIFFRACTION | 2.8 | true | MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | B | 1.B | Clc1ccc2c(c1Cl)CNCCC2 | LY1 | 1.F | true | false | 215.026855 | false | 1 | 1 |
1n6p__1__1.A__1.B_1.C | train | 1n6p | X-RAY DIFFRACTION | 1.54 | true | GNKICQFKLVLLGESEVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 2 |
1n6p__1__1.A__1.B_1.C | train | 1n6p | X-RAY DIFFRACTION | 1.54 | true | GNKICQFKLVLLGESEVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKLPKN | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GNP | 1.C | true | false | 522.006653 | false | 1 | 2 |
1n7i__1__1.A__1.D | train | 1n7i | X-RAY DIFFRACTION | 2.8 | true | MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | A | 1.A | Clc1ccc2c(c1Cl)CNCCC2 | LY1 | 1.D | true | false | 215.026855 | false | 1 | 1 |
1n7j__1__1.A__1.D | train | 1n7j | X-RAY DIFFRACTION | 2.7 | true | MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | A | 1.A | Ic1ccc2c(c1)CNCC2 | IDI | 1.D | true | false | 258.985809 | false | 1 | 1 |
1n7h__1__1.A_2.B__1.C | train | 1n7h | X-RAY DIFFRACTION | 1.8 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | 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 | 2 | 1 |
1n7j__1__1.A__1.C | train | 1n7j | X-RAY DIFFRACTION | 2.7 | true | MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.C | true | false | 384.121582 | true | 1 | 1 |
1n7i__1__1.A__1.C | train | 1n7i | X-RAY DIFFRACTION | 2.8 | true | MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.C | true | false | 384.121582 | false | 1 | 1 |
1n7i__2__1.B__1.E | train | 1n7i | X-RAY DIFFRACTION | 2.8 | true | MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.E | true | false | 384.121582 | false | 1 | 1 |
1n7h__1__1.B_2.A__1.E | train | 1n7h | X-RAY DIFFRACTION | 1.8 | true | MASENNGSRSDSESITAPKADSTVVEPRKIALITGITGQDGSYLTEFLLGKGYEVHGLIRRSSNFNTQRINHIYIDPHNVNKALMKLHYADLTDASSLRRWIDVIKPDEVYNLAAQSHVAVSFEIPDYTADVVATGALRLLEAVRSHTIDSGRTVKYYQAGSSEMFGSTPPPQSETTPFHPRSPYAASKCAAHWYTVNYREAYGLFACNGILFNHESPRRGENFVTRKITRALGRIKVGLQTKLFLGNLQASRDWGFAGDYVEAMWLMLQQEKPDDYVVATEEGHTVEEFLDVSFGYLGLNWKDYVEIDQRYFRPAEVDN... | B | 1.B | 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.E | true | false | 745.091125 | true | 2 | 1 |
1n7j__2__1.B__1.E | train | 1n7j | X-RAY DIFFRACTION | 2.7 | true | MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.E | true | false | 384.121582 | true | 1 | 1 |
1n8p__1__1.C_1.D__1.G | train | 1n8p | X-RAY DIFFRACTION | 2.6 | true | TLQESDKFATKAIHAGEHVDVHGSVIEPISLSTTFKQSSPANPIGTYEYSRSQNPNRENLERAVAALENAQYGLAFSSGSATTATILQSLPQGSHAVSIGDVYGGTHRYFTKVANAHGVETSFTNDLLNDLPQLIKENTKLVWIETPTNPTLKVTDIQKVADLIKKHAAGQDVILVVDNTFLSPYISNPLNFGADIVVHSATKYINGHSDVVLGVLATNNKPLYERLQFLQNAIGAIPSPFDAWLTHRGLKTLHLRVRQAALSANKIAEFLAADKENVVAVNYPGLKTHPNYDVVLKQHRDALGGGMISFRIKGGAEAAS... | C | 1.C | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.G | true | true | 247.024567 | false | 2 | 1 |
1n8k__1__1.A_1.B__1.C_1.E_1.F | train | 1n8k | X-RAY DIFFRACTION | 1.13 | true | STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVITGVPPDSQNLSMNPMLLLSGRTWKGAIFG... | A | 1.A | [Zn+2] | ZN | 1.C | false | false | 63.928043 | false | 2 | 3 |
1n8k__1__1.A_1.B__1.C_1.E_1.F | train | 1n8k | X-RAY DIFFRACTION | 1.13 | true | STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVITGVPPDSQNLSMNPMLLLSGRTWKGAIFG... | A | 1.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)[nH+]cnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAJ | 1.E | true | false | 663.109131 | false | 2 | 3 |
1n8k__1__1.A_1.B__1.C_1.E_1.F | train | 1n8k | X-RAY DIFFRACTION | 1.13 | true | STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVITGVPPDSQNLSMNPMLLLSGRTWKGAIFG... | A | 1.A | c1cn[nH]c1 | PZO | 1.F | true | false | 68.037445 | false | 2 | 3 |
1n8p__1__1.C_1.D__1.H | train | 1n8p | X-RAY DIFFRACTION | 2.6 | true | TLQESDKFATKAIHAGEHVDVHGSVIEPISLSTTFKQSSPANPIGTYEYSRSQNPNRENLERAVAALENAQYGLAFSSGSATTATILQSLPQGSHAVSIGDVYGGTHRYFTKVANAHGVETSFTNDLLNDLPQLIKENTKLVWIETPTNPTLKVTDIQKVADLIKKHAAGQDVILVVDNTFLSPYISNPLNFGADIVVHSATKYINGHSDVVLGVLATNNKPLYERLQFLQNAIGAIPSPFDAWLTHRGLKTLHLRVRQAALSANKIAEFLAADKENVVAVNYPGLKTHPNYDVVLKQHRDALGGGMISFRIKGGAEAAS... | C | 1.C | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.H | true | true | 247.024567 | false | 2 | 1 |
1n8k__1__1.A_1.B__1.H_1.J_1.K | train | 1n8k | X-RAY DIFFRACTION | 1.13 | true | STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVITGVPPDSQNLSMNPMLLLSGRTWKGAIFG... | B | 1.B | [Zn+2] | ZN | 1.H | false | false | 63.928043 | false | 2 | 3 |
1n8k__1__1.A_1.B__1.H_1.J_1.K | train | 1n8k | X-RAY DIFFRACTION | 1.13 | true | STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVITGVPPDSQNLSMNPMLLLSGRTWKGAIFG... | A | 1.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)[nH+]cnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAJ | 1.J | true | false | 663.109131 | false | 2 | 3 |
1n8k__1__1.A_1.B__1.H_1.J_1.K | train | 1n8k | X-RAY DIFFRACTION | 1.13 | true | STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVITGVPPDSQNLSMNPMLLLSGRTWKGAIFG... | B | 1.B | c1cn[nH]c1 | PZO | 1.K | true | false | 68.037445 | false | 2 | 3 |
1n8v__2__1.B__1.F_1.G_1.H | train | 1n8v | X-RAY DIFFRACTION | 1.39 | true | EDKYTDKYDNINLDEILANKRLLVAYVNCVMERGKCSPEGKELKEHLQDAIENGCKKCTENQEKGAYRVIEHLIKNEIEIWRELTAKYDPTGNWRKKYEDRAKAAGIVIPEE | B | 1.B | OCCCCCCCCCCCCBr | BDD | 1.F | true | false | 264.108887 | false | 1 | 3 |
1n83__1__1.A__1.B | train | 1n83 | X-RAY DIFFRACTION | 1.63 | true | GSSHHHHHHLEVLFQGPAELEHLAQNISKSHLETCQYLREELQQITWQTFLQEEIENYQNKQREVMWQLCAIKITEAIQYVVEFAKRIDGFMELCQNDQIVLLKAGSLEVVFIRMCRAFDSQNNTVYFDGKYASPDVFKSLGCEDFISFVFEFGKSLCSMHLTEDEIALFSAFVLMSADRSWLQEKVKIEKLQQKIQLALQHVLQKNHREDGILTKLICKVSTLRALCGRHTEKLMAFKAIYPDIVRLHFPPLYKELFTSEFEPAMQIDG | A | 1.A | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | CLR | 1.B | true | false | 386.354858 | true | 1 | 1 |
1n7j__2__1.B__1.F | train | 1n7j | X-RAY DIFFRACTION | 2.7 | true | MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | B | 1.B | Ic1ccc2c(c1)CNCC2 | IDI | 1.F | true | false | 258.985809 | true | 1 | 1 |
1n8v__1__1.A__1.C_1.D_1.E | train | 1n8v | X-RAY DIFFRACTION | 1.39 | true | EDKYTDKYDNINLDEILANKRLLVAYVNCVMERGKCSPEGKELKEHLQDAIENGCKKCTENQEKGAYRVIEHLIKNEIEIWRELTAKYDPTGNWRKKYEDRAKAAGIVIPEE | A | 1.A | OCCCCCCCCCCCCBr | BDD | 1.C | true | false | 264.108887 | false | 1 | 3 |
1n8p__1__1.A_1.B__1.F | train | 1n8p | X-RAY DIFFRACTION | 2.6 | true | TLQESDKFATKAIHAGEHVDVHGSVIEPISLSTTFKQSSPANPIGTYEYSRSQNPNRENLERAVAALENAQYGLAFSSGSATTATILQSLPQGSHAVSIGDVYGGTHRYFTKVANAHGVETSFTNDLLNDLPQLIKENTKLVWIETPTNPTLKVTDIQKVADLIKKHAAGQDVILVVDNTFLSPYISNPLNFGADIVVHSATKYINGHSDVVLGVLATNNKPLYERLQFLQNAIGAIPSPFDAWLTHRGLKTLHLRVRQAALSANKIAEFLAADKENVVAVNYPGLKTHPNYDVVLKQHRDALGGGMISFRIKGGAEAAS... | A | 1.A | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.F | true | true | 247.024567 | false | 2 | 1 |
1n8y__1__1.A__1.D | train | 1n8y | X-RAY DIFFRACTION | 2.4 | true | TQVCTGTDMKLRLPASPETHLDMLRHLYQGCQVVQGNLELTYVPANASLSFLQDIQEVQGYMLIAHNQVKRVPLQRLRIVRGTQLFEDKYALAVLDNRDPQDNVAASTPGRTPEGLRELQLRSLTEILKGGVLIRGNPQLCYQDMVLWKDVFRKNNQLAPVDIDTNRSRACPPCAPACKDNHCWGESPEDCQILTGTICTSGCARCKGRLPTDCCHEQCAAGCTGPKHSDCLACLHFNHSGICELHCPALVTYNTDTFESMHNPEGRYTFGASCVTTCPYNYLSTEVGSCTLVCPPNNQEVTAEDGTQRCEKCSKPCARV... | 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 |
1n92__1__1.A_1.B__1.C_1.E_1.F | train | 1n92 | X-RAY DIFFRACTION | 1.47 | true | STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG... | A | 1.A | [Zn+2] | ZN | 1.C | false | false | 63.928043 | false | 2 | 3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.