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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1ezv__1__1.C_2.E__1.N | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | KSTYRTPNFDDVLKENNDADKGRSYAYFMVGAMGLLSSAGAKSTVETFISSMTATADVLAMAKVEVNLAAIPLGKNVVVKWQGKPVFIRHRTPHEIQEANSVDMSALKDPQTDADRVKDPQWLIMLGICTHLGCVPIGEAGDFGGWFCPCHGSHYDISGRIRKGPAPLNLEIPAYEFDGDKVIVG | E | 2.E | C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | SMA | 1.N | true | false | 514.29303 | false | 2 | 1 |
1ezv__1__1.C__1.L | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIGRVNK | C | 1.C | 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.L | true | false | 616.177307 | false | 1 | 1 |
1f1v__1__2.B__2.E_2.F | train | 1f1v | X-RAY DIFFRACTION | 1.9 | true | MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV | B | 2.B | [Mn+2] | MN | 2.E | false | false | 54.936947 | true | 1 | 2 |
1f1v__1__2.B__2.E_2.F | train | 1f1v | X-RAY DIFFRACTION | 1.9 | true | MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV | B | 2.B | O=C(O)Cc1ccc(O)c(O)c1 | DHY | 2.F | true | false | 168.042252 | true | 1 | 2 |
1f1w__2__1.A_1.B_2.A_2.B__1.B_2.B | train | 1f1w | X-RAY DIFFRACTION | 2.1 | true | MAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYIWSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPT | A | 1.A | CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O | SER-PTR-VAL-ASN-VAL-GLN-ASN | 1.B | true | false | 902.353516 | false | 4 | 2 |
1f1w__2__1.A_1.B_2.A_2.B__1.B_2.B | train | 1f1w | X-RAY DIFFRACTION | 2.1 | true | SYVNVQN | B | 2.B | CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O | SER-PTR-VAL-ASN-VAL-GLN-ASN | 1.B | true | false | 902.353516 | false | 4 | 2 |
1ezv__1__1.C_2.C_2.E__2.M_2.O | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIGRVNK | C | 2.C | 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.M | true | false | 616.177307 | false | 3 | 2 |
1ezv__1__1.C_2.C_2.E__2.M_2.O | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIGRVNK | C | 1.C | COc1c(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OC | UQ6 | 2.O | true | false | 592.449158 | false | 3 | 2 |
1ezv__1__1.C_2.C_2.E__2.M_2.O | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | KSTYRTPNFDDVLKENNDADKGRSYAYFMVGAMGLLSSAGAKSTVETFISSMTATADVLAMAKVEVNLAAIPLGKNVVVKWQGKPVFIRHRTPHEIQEANSVDMSALKDPQTDADRVKDPQWLIMLGICTHLGCVPIGEAGDFGGWFCPCHGSHYDISGRIRKGPAPLNLEIPAYEFDGDKVIVG | E | 2.E | COc1c(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OC | UQ6 | 2.O | true | false | 592.449158 | false | 3 | 2 |
1f1v__1__1.B__1.E_1.F | train | 1f1v | X-RAY DIFFRACTION | 1.9 | true | MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV | B | 1.B | [Mn+2] | MN | 1.E | false | false | 54.936947 | true | 1 | 2 |
1f1v__1__1.B__1.E_1.F | train | 1f1v | X-RAY DIFFRACTION | 1.9 | true | MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV | B | 1.B | O=C(O)Cc1ccc(O)c(O)c1 | DHY | 1.F | true | false | 168.042252 | true | 1 | 2 |
1ezv__1__1.E_2.C__2.N | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | KSTYRTPNFDDVLKENNDADKGRSYAYFMVGAMGLLSSAGAKSTVETFISSMTATADVLAMAKVEVNLAAIPLGKNVVVKWQGKPVFIRHRTPHEIQEANSVDMSALKDPQTDADRVKDPQWLIMLGICTHLGCVPIGEAGDFGGWFCPCHGSHYDISGRIRKGPAPLNLEIPAYEFDGDKVIVG | E | 1.E | C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | SMA | 2.N | true | false | 514.29303 | false | 2 | 1 |
1ezv__1__1.E_2.C__2.N | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIGRVNK | C | 2.C | C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | SMA | 2.N | true | false | 514.29303 | false | 2 | 1 |
1f1v__1__2.A__2.C_2.D | train | 1f1v | X-RAY DIFFRACTION | 1.9 | true | MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV | A | 2.A | [Mn+2] | MN | 2.C | false | false | 54.936947 | true | 1 | 2 |
1f1v__1__2.A__2.C_2.D | train | 1f1v | X-RAY DIFFRACTION | 1.9 | true | MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV | A | 2.A | O=C(O)Cc1ccc(O)c(O)c1 | DHY | 2.D | true | false | 168.042252 | true | 1 | 2 |
1f1c__1__1.A_1.B__1.D | train | 1f1c | X-RAY DIFFRACTION | 2.3 | true | LTEELRTFPINAQGDTAVLSLKEIKKGQQVFNAACAQCHALGVTRTNPDVNLSPEALALATPPRDNIAALVDYIKNPTTYDGFVEISELHPSLKSSDIFPKMRNISEDDLYNVAGYILLQPKVRGEQWG | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.D | true | false | 618.192932 | true | 2 | 1 |
1f1w__3__2.A__2.B | train | 1f1w | X-RAY DIFFRACTION | 2.1 | true | MAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYIWSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPT | A | 2.A | CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O | SER-PTR-VAL-ASN-VAL-GLN-ASN | 2.B | true | false | 902.353516 | false | 1 | 1 |
1f1v__1__1.A__1.C_1.D | train | 1f1v | X-RAY DIFFRACTION | 1.9 | true | MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV | A | 1.A | [Mn+2] | MN | 1.C | false | false | 54.936947 | true | 1 | 2 |
1f1v__1__1.A__1.C_1.D | train | 1f1v | X-RAY DIFFRACTION | 1.9 | true | MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV | A | 1.A | O=C(O)Cc1ccc(O)c(O)c1 | DHY | 1.D | true | false | 168.042252 | true | 1 | 2 |
1f1w__1__1.A__1.B | train | 1f1w | X-RAY DIFFRACTION | 2.1 | true | MAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYIWSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPT | A | 1.A | CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O | SER-PTR-VAL-ASN-VAL-GLN-ASN | 1.B | true | false | 902.353516 | false | 1 | 1 |
1f1b__1__2.C_3.C__3.G | train | 1f1b | X-RAY DIFFRACTION | 2.3 | true | ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLARVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL | C | 2.C | O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O | PAL | 3.G | true | false | 255.014404 | true | 2 | 1 |
1ezv__1__2.C__2.L | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIGRVNK | C | 2.C | 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.L | true | false | 616.177307 | false | 1 | 1 |
1f20__1__1.A__1.B | train | 1f20 | X-RAY DIFFRACTION | 1.9 | true | SWKRNKFRLTYVAEAPDLTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGNQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPANHVVKVEMLEERNTALGVISNWKDESRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATNEKEKQRLLVLSKGLQEYEEWKWGKNPTMVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSYHTRDGEGPVHHGVCSSWLNRIQADDVVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSREPDRPKKYVQDVLQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSEEDAGVFISRLRDDNRYHEDIFGV | 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.B | true | false | 785.157104 | false | 1 | 1 |
1f1w__3__1.A__1.B | train | 1f1w | X-RAY DIFFRACTION | 2.1 | true | MAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYIWSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPT | A | 1.A | CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O | SER-PTR-VAL-ASN-VAL-GLN-ASN | 1.B | true | false | 902.353516 | false | 1 | 1 |
1ezv__1__2.D__2.P | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | MTAAEHGLHAPAYAWSHNGPFETFDHASIRRGYQVYREVCAACHSLDRVAWRTLVGVSHTNEEVRNMAEEFEYDDEPDEQGNPKKRPGKLSDYIPGPYPNEQAARAANQGALPPDLSLIVKARHGGCDYIFSLLTGYPDEPPAGVALPPGSNYNPYFPGGSIAMARVLFDDMVEYEDGTPATTSQMAKDVTTFLNWCAEPEHDERKRLGLKTVIILSSLYLLSIWVKKFKWAGIKTRKFVFNPPK | D | 2.D | 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.P | true | true | 616.177307 | false | 1 | 1 |
1f20__1__1.A__1.C_1.D_1.F_1.G | train | 1f20 | X-RAY DIFFRACTION | 1.9 | true | SWKRNKFRLTYVAEAPDLTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGNQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPANHVVKVEMLEERNTALGVISNWKDESRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATNEKEKQRLLVLSKGLQEYEEWKWGKNPTMVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSYHTRDGEGPVHHGVCSSWLNRIQADDVVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSREPDRPKKYVQDVLQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSEEDAGVFISRLRDDNRYHEDIFGV | 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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 1.C | true | false | 743.075439 | false | 1 | 4 |
1f25__1__1.A__1.B_1.C | train | 1f25 | X-RAY DIFFRACTION | 1.4 | true | ASGAPSFPFSRASGPEPPAEFAKLRATNPVSQVKLFDGSLAWLVTKHKDVCFVATSEKLSKVRTRQGFPELSASGKQAAKAKPTFVDMDPPEHMHQRSMVEPTFTPEAVKNLQPYIQRTVDDLLEQMKQKGCANGPVDLVKEFALPVPSYIIYTLLGVPFNDLEYLTQQNAIRTNGSSTAREASAANQELLDYLAILVEQRLVEPKDDIISKLCTEQVKPGNIDKSDAVQIAFLLLVAGNANMVNMIALGVATLAQHPDQLAQLKANPSLAPQFVEELCRYHTASALAIKRTAKEDVMIGDKLVRANEGIIASNQSANRDEEVFENPDEFNMNRKWPPQDPLGFGFGDHRCIAEHLAKAELTTVFSTLYQKFPDLKVAVPLGKINYTPLNRDVGIVDLPVIF | 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 | 2 |
1f24__1__1.A__1.B_1.C | train | 1f24 | X-RAY DIFFRACTION | 1.4 | true | ASGAPSFPFSRASGPEPPAEFAKLRATNPVSQVKLFDGSLAWLVTKHKDVCFVATSEKLSKVRTRQGFPELSASGKQAAKAKPTFVDMDPPEHMHQRSMVEPTFTPEAVKNLQPYIQRTVDDLLEQMKQKGCANGPVDLVKEFALPVPSYIIYTLLGVPFNDLEYLTQQNAIRTNGSSTAREASAANQELLDYLAILVEQRLVEPKDDIISKLCTEQVKPGNIDKSDAVQIAFLLLVAGNAAMVNMIALGVATLAQHPDQLAQLKANPSLAPQFVEELCRYHTASALAIKRTAKEDVMIGDKLVRANEGIIASNQSANRDEEVFENPDEFNMNRKWPPQDPLGFGFGDHRCIAEHLAKAELTTVFSTLYQKFPDLKVAVPLGKINYTPLNRDVGIVDLPVIF | 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 | 2 |
1f26__1__1.A__1.B_1.C | train | 1f26 | X-RAY DIFFRACTION | 1.4 | true | ASGAPSFPFSRASGPEPPAEFAKLRATNPVSQVKLFDGSLAWLVTKHKDVCFVATSEKLSKVRTRQGFPELSASGKQAAKAKPTFVDMDPPEHMHQRSMVEPTFTPEAVKNLQPYIQRTVDDLLEQMKQKGCANGPVDLVKEFALPVPSYIIYTLLGVPFNDLEYLTQQNAIRTNGSSTAREASAANQELLDYLAILVEQRLVEPKDDIISKLCTEQVKPGNIDKSDAVQIAFLLLVAGNAVMVNMIALGVATLAQHPDQLAQLKANPSLAPQFVEELCRYHTASALAIKRTAKEDVMIGDKLVRANEGIIASNQSANRDEEVFENPDEFNMNRKWPPQDPLGFGFGDHRCIAEHLAKAELTTVFSTLYQKFPDLKVAVPLGKINYTPLNRDVGIVDLPVIF | 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 | 2 |
1f2d__1__1.B__1.G_1.H | train | 1f2d | X-RAY DIFFRACTION | 2 | true | AGVAKFAKYPLTFGPSPISNLNRLSQHLGSKVNVYAKREDCNSGLAFGGNKLRKLEYIVPDIVEGDYTHLVSIGGRQSNQTRMVAALAAKLGKKCVLIQEDWVPIPEAEKDVYNRVGNIELSRIMGADVRVIEDGFDIGMRKSFANALQELEDAGHKPYPIPAGCSEHKYGGLGFVGFADEVINQEVELGIKFDKIVVCCVTGSTTAGILAGMAQYGRQDDVIAIDASFTSEKTKEQTLRIANNTAKLIGVEHEFKDFTLDTRFAYPCYGVPNEGTIEAIRTCAEQEGVLTDPVYEGKSMQGLIALIKEDYFKPGANVLYVHLGGAPALSAYSSFFPTKTA | B | 1.B | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.H | true | true | 247.024567 | false | 1 | 2 |
1f2d__1__1.A__1.E_1.F | train | 1f2d | X-RAY DIFFRACTION | 2 | true | AGVAKFAKYPLTFGPSPISNLNRLSQHLGSKVNVYAKREDCNSGLAFGGNKLRKLEYIVPDIVEGDYTHLVSIGGRQSNQTRMVAALAAKLGKKCVLIQEDWVPIPEAEKDVYNRVGNIELSRIMGADVRVIEDGFDIGMRKSFANALQELEDAGHKPYPIPAGCSEHKYGGLGFVGFADEVINQEVELGIKFDKIVVCCVTGSTTAGILAGMAQYGRQDDVIAIDASFTSEKTKEQTLRIANNTAKLIGVEHEFKDFTLDTRFAYPCYGVPNEGTIEAIRTCAEQEGVLTDPVYEGKSMQGLIALIKEDYFKPGANVLYVHLGGAPALSAYSSFFPTKTA | A | 1.A | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.F | true | true | 247.024567 | false | 1 | 2 |
1f2d__2__1.C__1.I_1.J | train | 1f2d | X-RAY DIFFRACTION | 2 | true | AGVAKFAKYPLTFGPSPISNLNRLSQHLGSKVNVYAKREDCNSGLAFGGNKLRKLEYIVPDIVEGDYTHLVSIGGRQSNQTRMVAALAAKLGKKCVLIQEDWVPIPEAEKDVYNRVGNIELSRIMGADVRVIEDGFDIGMRKSFANALQELEDAGHKPYPIPAGCSEHKYGGLGFVGFADEVINQEVELGIKFDKIVVCCVTGSTTAGILAGMAQYGRQDDVIAIDASFTSEKTKEQTLRIANNTAKLIGVEHEFKDFTLDTRFAYPCYGVPNEGTIEAIRTCAEQEGVLTDPVYEGKSMQGLIALIKEDYFKPGANVLYVHLGGAPALSAYSSFFPTKTA | C | 1.C | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.J | true | true | 247.024567 | false | 1 | 2 |
1f2e__2__1.C_1.D__1.H | train | 1f2e | X-RAY DIFFRACTION | 2.3 | true | MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLA | C | 1.C | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.H | true | true | 307.083801 | true | 2 | 1 |
1f2e__1__1.A_1.B__1.F | train | 1f2e | X-RAY DIFFRACTION | 2.3 | true | MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLA | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.F | true | true | 307.083801 | true | 2 | 1 |
1f2w__1__1.A__1.D | train | 1f2w | X-RAY DIFFRACTION | 1.9 | true | SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | A | 1.A | O=C(O)c1ccc([Hg]O)cc1 | HGB | 1.D | true | false | 340.00235 | false | 1 | 1 |
1f2e__2__1.C_1.D__1.G | train | 1f2e | X-RAY DIFFRACTION | 2.3 | true | MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLA | C | 1.C | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.G | true | true | 307.083801 | true | 2 | 1 |
1f3b__1__1.A_1.B__1.C | train | 1f3b | X-RAY DIFFRACTION | 2 | true | AGKPVLHYFNARGRMECIRWLLAAAGVEFEEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIGQLVLCPPDQREAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNRLTRVDIHLLEVLLYVEEFDASLLTPFPLLKAFKSRISSLPNVKKFLQPGSQRKPPMDAKQIQEARKAFKIQ | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS[C@H]1c2c(cc3ccc4cccc5ccc2c3c45)C(=O)C(=O)[C@@H]1O)C(=O)NCC(=O)O)C(=O)O | GBX | 1.C | true | false | 605.14679 | false | 2 | 1 |
1f2e__3__1.A_1.B__1.E | train | 1f2e | X-RAY DIFFRACTION | 2.3 | true | MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLA | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.E | true | true | 307.083801 | true | 2 | 1 |
1f3a__1__1.A_1.B__1.C | train | 1f3a | X-RAY DIFFRACTION | 1.9 | true | AGKPVLHYFNARGRMECIRWLLAAAGVEFEEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIGQLVLCPPDQREAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNRLTRVDIHLLEVLLYVEEFDASLLTPFPLLKAFKSRISSLPNVKKFLQPGSQRKPPMDAKQIQEARKAFKIQ | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.C | true | false | 307.083801 | false | 2 | 1 |
1f2e__3__1.A_1.C_1.D__1.H | train | 1f2e | X-RAY DIFFRACTION | 2.3 | true | MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLA | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.H | true | true | 307.083801 | true | 3 | 1 |
1f2e__3__1.C_1.D__1.G | train | 1f2e | X-RAY DIFFRACTION | 2.3 | true | MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLA | C | 1.C | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.G | true | true | 307.083801 | true | 2 | 1 |
1f2d__2__1.D__1.K_1.L | train | 1f2d | X-RAY DIFFRACTION | 2 | true | AGVAKFAKYPLTFGPSPISNLNRLSQHLGSKVNVYAKREDCNSGLAFGGNKLRKLEYIVPDIVEGDYTHLVSIGGRQSNQTRMVAALAAKLGKKCVLIQEDWVPIPEAEKDVYNRVGNIELSRIMGADVRVIEDGFDIGMRKSFANALQELEDAGHKPYPIPAGCSEHKYGGLGFVGFADEVINQEVELGIKFDKIVVCCVTGSTTAGILAGMAQYGRQDDVIAIDASFTSEKTKEQTLRIANNTAKLIGVEHEFKDFTLDTRFAYPCYGVPNEGTIEAIRTCAEQEGVLTDPVYEGKSMQGLIALIKEDYFKPGANVLYVHLGGAPALSAYSSFFPTKTA | D | 1.D | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.L | true | true | 247.024567 | false | 1 | 2 |
1f2e__1__1.A_1.B__1.E | train | 1f2e | X-RAY DIFFRACTION | 2.3 | true | MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLA | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.E | true | true | 307.083801 | true | 2 | 1 |
1f2e__3__1.A_1.B__1.F | train | 1f2e | X-RAY DIFFRACTION | 2.3 | true | MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLA | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.F | true | true | 307.083801 | true | 2 | 1 |
1f3a__1__1.A_1.B__1.D | train | 1f3a | X-RAY DIFFRACTION | 1.9 | true | AGKPVLHYFNARGRMECIRWLLAAAGVEFEEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIGQLVLCPPDQREAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNRLTRVDIHLLEVLLYVEEFDASLLTPFPLLKAFKSRISSLPNVKKFLQPGSQRKPPMDAKQIQEARKAFKIQ | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | GSH | 1.D | true | false | 307.083801 | false | 2 | 1 |
1f3b__1__1.A_1.B__1.D | train | 1f3b | X-RAY DIFFRACTION | 2 | true | AGKPVLHYFNARGRMECIRWLLAAAGVEFEEKFIQSPEDLEKLKKDGNLMFDQVPMVEIDGMKLAQTRAILNYIATKYDLYGKDMKERALIDMYSEGILDLTEMIGQLVLCPPDQREAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNRLTRVDIHLLEVLLYVEEFDASLLTPFPLLKAFKSRISSLPNVKKFLQPGSQRKPPMDAKQIQEARKAFKIQ | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS[C@H]1c2c(cc3ccc4cccc5ccc2c3c45)C(=O)C(=O)[C@@H]1O)C(=O)NCC(=O)O)C(=O)O | GBX | 1.D | true | false | 605.14679 | false | 2 | 1 |
1f3j__1__1.A__1.H | train | 1f3j | X-RAY DIFFRACTION | 3.1 | true | IEADHVGFYGTTVYQSPGDIGQYTHEFDGDELFYVDLDKKKTVWRLPEFGQLILFEPQGGLQNIAAEKHNLGILTKRSNFTPATNEAPQATVFPKSPVLLGQPNTLICFVDNIFPPVINITWLRNSKSVTDGVYETSFLVNRDHSFHKLSYLTFIPSDDDIYDCKVEHWGLEEPVLKHWEPE | A | 1.A | 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 |
1f3d__1__1.C_1.D__1.F | train | 1f3d | X-RAY DIFFRACTION | 1.87 | true | DVLMTQTPLSLPVSLGDQVSISCRSSQSIFHSDGKTYLEWHLQKPGQSPKLLIYKVSKRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHVPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNAC | C | 1.C | Nc1ccc(CNC2=[NH+]CCCC2)cc1 | TPM | 1.F | true | false | 204.149521 | false | 2 | 1 |
1f3d__1__1.C_1.D__1.F | train | 1f3d | X-RAY DIFFRACTION | 1.87 | true | EIQLQQSGPELVKPGASVKVSCKASGYSFIDYNIHWVKQSHGKSLEWIGYIVPYSGGTTFNQKFKGKATLTVDKSSSTAFMHLNSLTFEDSAVYYCANDYDGVYWGQGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDC | D | 1.D | Nc1ccc(CNC2=[NH+]CCCC2)cc1 | TPM | 1.F | true | false | 204.149521 | false | 2 | 1 |
1f3j__1__1.A_1.B__1.G | train | 1f3j | X-RAY DIFFRACTION | 3.1 | true | IEADHVGFYGTTVYQSPGDIGQYTHEFDGDELFYVDLDKKKTVWRLPEFGQLILFEPQGGLQNIAAEKHNLGILTKRSNFTPATNEAPQATVFPKSPVLLGQPNTLICFVDNIFPPVINITWLRNSKSVTDGVYETSFLVNRDHSFHKLSYLTFIPSDDDIYDCKVEHWGLEEPVLKHWEPE | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.G | true | true | 221.089935 | false | 2 | 1 |
1f3j__1__1.A_1.B__1.G | train | 1f3j | X-RAY DIFFRACTION | 3.1 | true | ERHFVHQFKGECYFTNGTQRIRLVTRYIYNREEYLRFDSDVGEYRAVTELGRHSAEYYNKQYLERTRAELDTACRHNYEETEVPTSLRRLEQPNVAISLSRTEALNHHNTLVCSVTDFYPAKIKVRWFRNGQEETVGVSSTQLIRNGDWTFQVLVMLEMTPHQGEVYTCHVEHPSLKSPITVEWRAQ | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.G | true | true | 221.089935 | false | 2 | 1 |
1f3o__1__1.A_2.A__1.B_1.C | train | 1f3o | X-RAY DIFFRACTION | 2.7 | true | MIKLKNVTKTYKMGEEIIYALKNVNLNIKEGEFVSIMGPSGSGKSTMLNIIGCLDKPTEGEVYIDNIKTNDLDDDELTKIRRDKIGFVFQQFNLIPLLTALENVELPLIFKYRGAMSGEERRKRALECLKMAELEERFANHKPNQLSGGQQQRVAIARALANNPPIILADEPTGALDSKTGEKIMQLLKKLNEEDGKTVVVVTHDINVARFGERIIYLKDGEVEREEKLRGFDDR | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 2 | 2 |
1f3o__1__1.A_2.A__1.B_1.C | train | 1f3o | X-RAY DIFFRACTION | 2.7 | true | MIKLKNVTKTYKMGEEIIYALKNVNLNIKEGEFVSIMGPSGSGKSTMLNIIGCLDKPTEGEVYIDNIKTNDLDDDELTKIRRDKIGFVFQQFNLIPLLTALENVELPLIFKYRGAMSGEERRKRALECLKMAELEERFANHKPNQLSGGQQQRVAIARALANNPPIILADEPTGALDSKTGEKIMQLLKKLNEEDGKTVVVVTHDINVARFGERIIYLKDGEVEREEKLRGFDDR | 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.C | true | false | 427.029419 | false | 2 | 2 |
1f3j__1__1.B__1.I | train | 1f3j | X-RAY DIFFRACTION | 3.1 | true | ERHFVHQFKGECYFTNGTQRIRLVTRYIYNREEYLRFDSDVGEYRAVTELGRHSAEYYNKQYLERTRAELDTACRHNYEETEVPTSLRRLEQPNVAISLSRTEALNHHNTLVCSVTDFYPAKIKVRWFRNGQEETVGVSSTQLIRNGDWTFQVLVMLEMTPHQGEVYTCHVEHPSLKSPITVEWRAQ | 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 |
1f3w__1__1.A_1.C__1.J_1.K | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | A | 1.A | [Mn+2] | MN | 1.J | false | false | 54.936947 | false | 2 | 2 |
1f3w__1__1.A_1.C__1.J_1.K | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | A | 1.A | CC(=O)C(=O)O | PYR | 1.K | true | false | 88.016045 | false | 2 | 2 |
1f3e__1__2.A__2.C | train | 1f3e | X-RAY DIFFRACTION | 1.85 | true | MVEATAQETDRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFARNS | A | 2.A | Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1 | DPZ | 2.C | true | false | 192.064728 | true | 1 | 1 |
1f3w__1__1.C__1.P_1.Q | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | C | 1.C | [Mn+2] | MN | 1.P | false | false | 54.936947 | false | 1 | 2 |
1f3w__1__1.C__1.P_1.Q | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | C | 1.C | CC(=O)C(=O)O | PYR | 1.Q | true | false | 88.016045 | false | 1 | 2 |
1f3w__1__1.D__1.S_1.T | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | D | 1.D | [Mn+2] | MN | 1.S | false | false | 54.936947 | false | 1 | 2 |
1f3w__1__1.D__1.S_1.T | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | D | 1.D | CC(=O)C(=O)O | PYR | 1.T | true | false | 88.016045 | false | 1 | 2 |
1f3w__2__1.G__1.BA_1.CA | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | G | 1.G | [Mn+2] | MN | 1.BA | false | false | 54.936947 | false | 1 | 2 |
1f3w__2__1.G__1.BA_1.CA | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | G | 1.G | CC(=O)C(=O)O | PYR | 1.CA | true | false | 88.016045 | false | 1 | 2 |
1f3o__1__1.A_2.A__2.B_2.C | train | 1f3o | X-RAY DIFFRACTION | 2.7 | true | MIKLKNVTKTYKMGEEIIYALKNVNLNIKEGEFVSIMGPSGSGKSTMLNIIGCLDKPTEGEVYIDNIKTNDLDDDELTKIRRDKIGFVFQQFNLIPLLTALENVELPLIFKYRGAMSGEERRKRALECLKMAELEERFANHKPNQLSGGQQQRVAIARALANNPPIILADEPTGALDSKTGEKIMQLLKKLNEEDGKTVVVVTHDINVARFGERIIYLKDGEVEREEKLRGFDDR | A | 2.A | [Mg+2] | MG | 2.B | false | false | 23.983944 | false | 2 | 2 |
1f3o__1__1.A_2.A__2.B_2.C | train | 1f3o | X-RAY DIFFRACTION | 2.7 | true | MIKLKNVTKTYKMGEEIIYALKNVNLNIKEGEFVSIMGPSGSGKSTMLNIIGCLDKPTEGEVYIDNIKTNDLDDDELTKIRRDKIGFVFQQFNLIPLLTALENVELPLIFKYRGAMSGEERRKRALECLKMAELEERFANHKPNQLSGGQQQRVAIARALANNPPIILADEPTGALDSKTGEKIMQLLKKLNEEDGKTVVVVTHDINVARFGERIIYLKDGEVEREEKLRGFDDR | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ADP | 2.C | true | false | 427.029419 | false | 2 | 2 |
1f3j__1__1.D_1.E__1.J | train | 1f3j | X-RAY DIFFRACTION | 3.1 | true | IEADHVGFYGTTVYQSPGDIGQYTHEFDGDELFYVDLDKKKTVWRLPEFGQLILFEPQGGLQNIAAEKHNLGILTKRSNFTPATNEAPQATVFPKSPVLLGQPNTLICFVDNIFPPVINITWLRNSKSVTDGVYETSFLVNRDHSFHKLSYLTFIPSDDDIYDCKVEHWGLEEPVLKHWEPE | D | 1.D | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.J | true | true | 221.089935 | false | 2 | 1 |
1f3j__1__1.D_1.E__1.J | train | 1f3j | X-RAY DIFFRACTION | 3.1 | true | ERHFVHQFKGECYFTNGTQRIRLVTRYIYNREEYLRFDSDVGEYRAVTELGRHSAEYYNKQYLERTRAELDTACRHNYEETEVPTSLRRLEQPNVAISLSRTEALNHHNTLVCSVTDFYPAKIKVRWFRNGQEETVGVSSTQLIRNGDWTFQVLVMLEMTPHQGEVYTCHVEHPSLKSPITVEWRAQ | E | 1.E | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.J | true | true | 221.089935 | false | 2 | 1 |
1f3e__1__1.A__1.C | train | 1f3e | X-RAY DIFFRACTION | 1.85 | true | MVEATAQETDRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFARNS | A | 1.A | Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1 | DPZ | 1.C | true | false | 192.064728 | true | 1 | 1 |
1f3d__1__1.A_1.B__1.E | train | 1f3d | X-RAY DIFFRACTION | 1.87 | true | DVLMTQTPLSLPVSLGDQVSISCRSSQSIFHSDGKTYLEWHLQKPGQSPKLLIYKVSKRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHVPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNAC | A | 1.A | Nc1ccc(CNC2=[NH+]CCCC2)cc1 | TPM | 1.E | true | false | 204.149521 | true | 2 | 1 |
1f3d__1__1.A_1.B__1.E | train | 1f3d | X-RAY DIFFRACTION | 1.87 | true | EIQLQQSGPELVKPGASVKVSCKASGYSFIDYNIHWVKQSHGKSLEWIGYIVPYSGGTTFNQKFKGKATLTVDKSSSTAFMHLNSLTFEDSAVYYCANDYDGVYWGQGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDC | B | 1.B | Nc1ccc(CNC2=[NH+]CCCC2)cc1 | TPM | 1.E | true | false | 204.149521 | true | 2 | 1 |
1f3w__2__1.E_1.G__1.V_1.W | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | E | 1.E | [Mn+2] | MN | 1.V | false | false | 54.936947 | false | 2 | 2 |
1f3w__2__1.E_1.G__1.V_1.W | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | E | 1.E | CC(=O)C(=O)O | PYR | 1.W | true | false | 88.016045 | false | 2 | 2 |
1f3r__1__1.B__1.A | train | 1f3r | SOLUTION NMR | null | true | QVQLLESGPGLVRPSETLSLTCTVSGFSLTSFSVSWVRHPSGKGPEWMGRMWYDGYTAYNSALKSRLSISRDTSKNQVFLKMNSLQTDDTGTYYCTRDLYGGYPLGFWYFDFWGPGTMVTVSSGGGGSGGGGSGGGGSDIKLTQSPSLLSASVGDRVTLSCKGSQNINNYLAWYQQKLGEAPKLLIYNTNSLQTGIPSRFSGSGSGTDYTLTISSLQPEDVATYFCYQYNNGYTFGAGTKLELKAAEQKLISEEDLN | B | 1.B | CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CC1=c2ccccc2=NC1)[C@@H](C)CC)C(=O)O | TRP-ASN-PRO-GLY-ASP-TYR-GLY-GLY-ILE-NLE | 1.A | true | false | 1,091.515625 | false | 1 | 1 |
1f3p__1__1.A__1.B_1.C | train | 1f3p | X-RAY DIFFRACTION | 2.4 | true | MSQEALKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGALRIQVAGLASGDEEIVRGEVSLDAPKFTLIELQKGRIVGATCVNNARDFAPLRRLLAVGAKPDRAALADPATDLRKLAAAVAA | 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.B | true | false | 785.157104 | false | 1 | 2 |
1f3p__1__1.A__1.B_1.C | train | 1f3p | X-RAY DIFFRACTION | 2.4 | true | MSQEALKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGALRIQVAGLASGDEEIVRGEVSLDAPKFTLIELQKGRIVGATCVNNARDFAPLRRLLAVGAKPDRAALADPATDLRKLAAAVAA | 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.C | true | false | 663.109131 | false | 1 | 2 |
1f3j__1__1.E__1.L | train | 1f3j | X-RAY DIFFRACTION | 3.1 | true | ERHFVHQFKGECYFTNGTQRIRLVTRYIYNREEYLRFDSDVGEYRAVTELGRHSAEYYNKQYLERTRAELDTACRHNYEETEVPTSLRRLEQPNVAISLSRTEALNHHNTLVCSVTDFYPAKIKVRWFRNGQEETVGVSSTQLIRNGDWTFQVLVMLEMTPHQGEVYTCHVEHPSLKSPITVEWRAQ | E | 1.E | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.L | true | true | 221.089935 | false | 1 | 1 |
1f3w__2__1.F__1.Y_1.Z | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | F | 1.F | [Mn+2] | MN | 1.Y | false | false | 54.936947 | false | 1 | 2 |
1f3w__2__1.F__1.Y_1.Z | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | F | 1.F | CC(=O)C(=O)O | PYR | 1.Z | true | false | 88.016045 | false | 1 | 2 |
1f3x__2__1.G__1.BA_1.CA | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | G | 1.G | [Mn+2] | MN | 1.BA | false | false | 54.936947 | false | 1 | 2 |
1f3x__2__1.G__1.BA_1.CA | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | G | 1.G | CC(=O)C(=O)O | PYR | 1.CA | true | false | 88.016045 | false | 1 | 2 |
1f3j__1__1.D__1.K | train | 1f3j | X-RAY DIFFRACTION | 3.1 | true | IEADHVGFYGTTVYQSPGDIGQYTHEFDGDELFYVDLDKKKTVWRLPEFGQLILFEPQGGLQNIAAEKHNLGILTKRSNFTPATNEAPQATVFPKSPVLLGQPNTLICFVDNIFPPVINITWLRNSKSVTDGVYETSFLVNRDHSFHKLSYLTFIPSDDDIYDCKVEHWGLEEPVLKHWEPE | D | 1.D | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.K | true | true | 221.089935 | false | 1 | 1 |
1f3x__1__1.B__1.M_1.N | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | B | 1.B | [Mn+2] | MN | 1.M | false | false | 54.936947 | false | 1 | 2 |
1f3x__1__1.B__1.M_1.N | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | B | 1.B | CC(=O)C(=O)O | PYR | 1.N | true | false | 88.016045 | false | 1 | 2 |
1f40__1__1.A__1.B | train | 1f40 | SOLUTION NMR | null | true | GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE | A | 1.A | CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 | GPI | 1.B | true | false | 360.204895 | false | 1 | 1 |
1f3x__2__1.H__1.EA_1.FA | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | H | 1.H | [Mn+2] | MN | 1.EA | false | false | 54.936947 | false | 1 | 2 |
1f3x__2__1.H__1.EA_1.FA | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | H | 1.H | CC(=O)C(=O)O | PYR | 1.FA | true | false | 88.016045 | false | 1 | 2 |
1f3w__1__1.B__1.M_1.N | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | B | 1.B | [Mn+2] | MN | 1.M | false | false | 54.936947 | false | 1 | 2 |
1f3w__1__1.B__1.M_1.N | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | B | 1.B | CC(=O)C(=O)O | PYR | 1.N | true | false | 88.016045 | false | 1 | 2 |
1f3x__1__1.A__1.J_1.K | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | A | 1.A | [Mn+2] | MN | 1.J | false | false | 54.936947 | false | 1 | 2 |
1f3x__1__1.A__1.J_1.K | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | A | 1.A | CC(=O)C(=O)O | PYR | 1.K | true | false | 88.016045 | false | 1 | 2 |
1f3x__2__1.F__1.Y_1.Z | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | F | 1.F | [Mn+2] | MN | 1.Y | false | false | 54.936947 | false | 1 | 2 |
1f3x__2__1.F__1.Y_1.Z | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | F | 1.F | CC(=O)C(=O)O | PYR | 1.Z | true | false | 88.016045 | false | 1 | 2 |
1f3x__2__1.E__1.V_1.W | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | E | 1.E | [Mn+2] | MN | 1.V | false | false | 54.936947 | false | 1 | 2 |
1f3x__2__1.E__1.V_1.W | train | 1f3x | X-RAY DIFFRACTION | 2.8 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASPHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | E | 1.E | CC(=O)C(=O)O | PYR | 1.W | true | false | 88.016045 | false | 1 | 2 |
1ezv__1__1.D__1.P | train | 1ezv | X-RAY DIFFRACTION | 2.3 | true | MTAAEHGLHAPAYAWSHNGPFETFDHASIRRGYQVYREVCAACHSLDRVAWRTLVGVSHTNEEVRNMAEEFEYDDEPDEQGNPKKRPGKLSDYIPGPYPNEQAARAANQGALPPDLSLIVKARHGGCDYIFSLLTGYPDEPPAGVALPPGSNYNPYFPGGSIAMARVLFDDMVEYEDGTPATTSQMAKDVTTFLNWCAEPEHDERKRLGLKTVIILSSLYLLSIWVKKFKWAGIKTRKFVFNPPK | D | 1.D | 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.P | true | true | 616.177307 | false | 1 | 1 |
1f42__1__1.A__1.C | train | 1f42 | X-RAY DIFFRACTION | 2.5 | true | IWELKKDVYVVELDWYPDAPGEMVVLTCDTPEEDGITWTLDQSSEVLGSGKTLTIQVKEFGDAGQYTCHKGGEVLSHSLLLLHKKEDGIWSTDILKDQKEPKNKTFLRCEAKNYSGRFTCWWLTTISTDLTFSVKSSRGSSDPQGVTCGAATLSAERVRGDNKEYEYSVECQEDSACPAAEESLPIEVMVDAVHKLKYENYTSSFFIRDIIKPDPPKNLQLKPLKNSRQVEVSWEYPDTWSTPHSYFSLTFCVQVQGKSKREKKDRVFTDKTSATVICRKNASISVRAQDRYYSSSWSEWASVPCS | A | 1.A | O=C(O)c1cc(S)ccc1[N+](=O)[O-] | MNB | 1.C | true | true | 198.993927 | false | 1 | 1 |
1f3w__2__1.H__1.EA_1.FA | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | H | 1.H | [Mn+2] | MN | 1.EA | false | false | 54.936947 | false | 1 | 2 |
1f3w__2__1.H__1.EA_1.FA | train | 1f3w | X-RAY DIFFRACTION | 3 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARASSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | H | 1.H | CC(=O)C(=O)O | PYR | 1.FA | true | false | 88.016045 | false | 1 | 2 |
1f42__1__1.A__1.B | train | 1f42 | X-RAY DIFFRACTION | 2.5 | true | IWELKKDVYVVELDWYPDAPGEMVVLTCDTPEEDGITWTLDQSSEVLGSGKTLTIQVKEFGDAGQYTCHKGGEVLSHSLLLLHKKEDGIWSTDILKDQKEPKNKTFLRCEAKNYSGRFTCWWLTTISTDLTFSVKSSRGSSDPQGVTCGAATLSAERVRGDNKEYEYSVECQEDSACPAAEESLPIEVMVDAVHKLKYENYTSSFFIRDIIKPDPPKNLQLKPLKNSRQVEVSWEYPDTWSTPHSYFSLTFCVQVQGKSKREKKDRVFTDKTSATVICRKNASISVRAQDRYYSSSWSEWASVPCS | 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](O)[C@H](O)[C@@H]2O)[C@@H]1O | NAG-NAG-MAN | 1.B | true | true | 570.227234 | false | 1 | 1 |
1f42__1__1.A__1.D | train | 1f42 | X-RAY DIFFRACTION | 2.5 | true | IWELKKDVYVVELDWYPDAPGEMVVLTCDTPEEDGITWTLDQSSEVLGSGKTLTIQVKEFGDAGQYTCHKGGEVLSHSLLLLHKKEDGIWSTDILKDQKEPKNKTFLRCEAKNYSGRFTCWWLTTISTDLTFSVKSSRGSSDPQGVTCGAATLSAERVRGDNKEYEYSVECQEDSACPAAEESLPIEVMVDAVHKLKYENYTSSFFIRDIIKPDPPKNLQLKPLKNSRQVEVSWEYPDTWSTPHSYFSLTFCVQVQGKSKREKKDRVFTDKTSATVICRKNASISVRAQDRYYSSSWSEWASVPCS | A | 1.A | O=C(O)c1cc(S)ccc1[N+](=O)[O-] | MNB | 1.D | true | true | 198.993927 | false | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.