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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1a34__1__19.A_40.A_60.A__60.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 19.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 60.E | true | false | 324.035858 | false | 3 | 1 |
1a2n__1__2.A__2.B | train | 1a2n | X-RAY DIFFRACTION | 2.8 | true | MDKFRVQGPTKLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDVDTSMKLLSQLGAKVERNGSVHIDARDVNVFCAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGATIGARPVDLHISGLEQLGATIKLEEGYVKASVDGRLKGAHIVMDKVSVGATVTIMCAATLAEGTTIIENAAREPEIVDTANFLITLGAKISGQGTDRIVIEGVERLGGGVYRVLPDRIETGTFLVAAAISRGKIICRNAQPDTLDAVLAKLRDAGADIEVGEDWISLDMHGKRPKAVNVRTAPHPAFPTDMQAQFTLLNLVAEGTGFITETVFENRFMHVPELSRMGAHAEIESNTVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKGE | A | 2.A | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](CF)(OP(=O)(O)O)C(=O)O | TET | 2.B | true | false | 793.054504 | false | 1 | 1 |
1a34__4__4.A_6.A__4.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 4.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 4.E | true | false | 324.035858 | false | 2 | 1 |
1a6w__1__1.A_1.B__1.C | train | 1a6w | X-RAY DIFFRACTION | 2 | true | AVVTQESALTTSPGETVTLTCRSSTGAVTTSNYANWVQEKPDHLFTGLIGGTNNRAPGVPARFSGSLIGNKAALTITGAQTEDEAIYFCALWYSNHWVFGGGTKLTVLE | A | 1.A | O=C([O-])CCCCCNC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | NIP | 1.C | true | false | 435.005859 | false | 2 | 1 |
1a6w__1__1.A_1.B__1.C | train | 1a6w | X-RAY DIFFRACTION | 2 | true | QVQLQQPGAELVKPGASVKLSCKASGYTFTSYWMHWVKQRPGRGLEWIGRIDPNSGGTKYNEKFKSKATLTVDKPSSTAYMQLSSLTSEDSAVYYCARYDYYGSSYFDYWGQGTTVTVSS | B | 1.B | O=C([O-])CCCCCNC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | NIP | 1.C | true | false | 435.005859 | false | 2 | 1 |
1a34__1__35.A_49.A_5.A__35.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 35.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 35.E | true | false | 324.035858 | false | 3 | 1 |
1a0f__1__1.A_1.B__1.C | train | 1a0f | X-RAY DIFFRACTION | 2.1 | true | MKLFYKPGACSLASHITLRESGKDFTLVSVDLMKKRLENGDDYFAVNPKGQVPALLLDDGTLLTEGVAIMQYLADSVPDRQLLAPVNSISRYKTIEWLNYIATELHKGFTPLFRPDTPEEYKPTVRAQLEKKLQYVNEALKDEHWICGQRFTIADAYLFTVLRWAYAVKLNLEGLEHIAAFMQRMAERPEVQDALSAEGLK | A | 1.A | N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O | GTS | 1.C | true | false | 355.068542 | false | 2 | 1 |
1a4z__1__1.D__1.K_1.L | train | 1a4z | X-RAY DIFFRACTION | 2.75 | true | SAATQAVPTPNQQPEVLYNQIFINNEWHDAVSKKTFPTVNPSTGDVICHVAEGDKADVDRAVKAARAAFQLGSPWRRMDASERGRLLNRLADLIERDRTYLAALETLDNGKPYIISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDYFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNVIPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGKSNLKRVTLEIGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYAEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKVLGYIKSGKEEGLKLLCGGGAAADRGYFIQPTVFGDLQDGMTIAKEEIFGPVMQILKFKSMEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKLSGSGRELGEYGLQAYTEVKTVTVRVPQKNS | D | 1.D | [Sm+3] | SM | 1.K | false | false | 151.918091 | false | 1 | 2 |
1a4z__1__1.D__1.K_1.L | train | 1a4z | X-RAY DIFFRACTION | 2.75 | true | SAATQAVPTPNQQPEVLYNQIFINNEWHDAVSKKTFPTVNPSTGDVICHVAEGDKADVDRAVKAARAAFQLGSPWRRMDASERGRLLNRLADLIERDRTYLAALETLDNGKPYIISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDYFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNVIPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGKSNLKRVTLEIGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYAEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKVLGYIKSGKEEGLKLLCGGGAAADRGYFIQPTVFGDLQDGMTIAKEEIFGPVMQILKFKSMEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKLSGSGRELGEYGLQAYTEVKTVTVRVPQKNS | D | 1.D | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.L | true | false | 663.109131 | false | 1 | 2 |
121p__1__2.A__2.B_2.C | train | 121p | X-RAY DIFFRACTION | 1.54 | true | MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | A | 2.A | [Mg+2] | MG | 2.B | false | false | 23.983944 | false | 1 | 2 |
121p__1__2.A__2.B_2.C | train | 121p | X-RAY DIFFRACTION | 1.54 | true | MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | A | 2.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GCP | 2.C | true | false | 521.011414 | false | 1 | 2 |
1a4z__1__1.A__1.E_1.F | train | 1a4z | X-RAY DIFFRACTION | 2.75 | true | SAATQAVPTPNQQPEVLYNQIFINNEWHDAVSKKTFPTVNPSTGDVICHVAEGDKADVDRAVKAARAAFQLGSPWRRMDASERGRLLNRLADLIERDRTYLAALETLDNGKPYIISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDYFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNVIPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGKSNLKRVTLEIGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYAEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKVLGYIKSGKEEGLKLLCGGGAAADRGYFIQPTVFGDLQDGMTIAKEEIFGPVMQILKFKSMEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKLSGSGRELGEYGLQAYTEVKTVTVRVPQKNS | A | 1.A | [Sm+3] | SM | 1.E | false | false | 151.918091 | false | 1 | 2 |
1a4z__1__1.A__1.E_1.F | train | 1a4z | X-RAY DIFFRACTION | 2.75 | true | SAATQAVPTPNQQPEVLYNQIFINNEWHDAVSKKTFPTVNPSTGDVICHVAEGDKADVDRAVKAARAAFQLGSPWRRMDASERGRLLNRLADLIERDRTYLAALETLDNGKPYIISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDYFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNVIPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGKSNLKRVTLEIGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYAEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKVLGYIKSGKEEGLKLLCGGGAAADRGYFIQPTVFGDLQDGMTIAKEEIFGPVMQILKFKSMEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKLSGSGRELGEYGLQAYTEVKTVTVRVPQKNS | 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.F | true | false | 663.109131 | false | 1 | 2 |
1a01__1__1.C__1.G | train | 1a01 | X-RAY DIFFRACTION | 1.8 | true | VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR | 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.G | true | false | 616.177307 | true | 1 | 1 |
1a34__1__12.A_16.A_38.A__12.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 12.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 12.E | true | false | 324.035858 | false | 3 | 1 |
1a1c__1__1.A_1.B__1.C | train | 1a1c | X-RAY DIFFRACTION | 2.4 | true | MDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP | A | 1.A | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCC1 | ACE-PTR-GLU-DIX | 1.C | true | false | 555.234558 | false | 2 | 1 |
1a52__2__1.B__1.G | train | 1a52 | X-RAY DIFFRACTION | 2.8 | true | MIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHERLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTS | B | 1.B | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | EST | 1.G | true | false | 272.177643 | false | 1 | 1 |
1a07__1__1.A_1.C__1.B | train | 1a07 | X-RAY DIFFRACTION | 2.2 | true | MDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP | A | 1.A | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O | ACE-PTR-GLU-DIP | 1.B | true | false | 475.304626 | false | 2 | 1 |
1a34__1__21.A_27.A_53.A__27.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 21.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 27.E | true | false | 324.035858 | false | 3 | 1 |
185l__1__1.A__1.E | train | 185l | X-RAY DIFFRACTION | 1.8 | true | MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL | A | 1.A | c1ccc2[nH]ccc2c1 | IND | 1.E | true | false | 117.057846 | false | 1 | 1 |
1a16__1__1.A_2.A_4.A__1.B_1.C | train | 1a16 | X-RAY DIFFRACTION | 2.3 | true | SEISRQEFQRRRQALVEQMQPGSAALIFAAPEVTRSADSEYPYRQNSDFWYFTGFNEPEAVLVLIKSDDTHNHSVLFNRVRDLTAEIWFGRRLGQDAAPEKLGVDRALAFSEINQQLYQLLNGLDVVYHAQGEYAYADVIVNSALEKLRKGSRQNLTAPATMIDWRPVVHEMRLFKSPEEIAVLRRAGEITAMAHTRAMEKCRPGMFEYHLEGEIHHEFNRHGARYPSYNTIVGSGENGCILHYTENECEMRDGDLVLIDAGCEYKGYAGDITRTFPVNGKFTQAQREIYDIVLESLETSLRLYRPGTSILEVTGEVVRIMVSGLVKLGILKGDVDELIAQNAHRPFFMHGLSHWLGLDVHDVGVYGQDRSRILEPGMVLTVEPGLYIAPDAEVPEQYRGIGIRIEDDIVITETGNENLTASVVKKPEEIEALMVAARKQ | A | 1.A | O=C(O)[C@@H]1CCCN1 | PRO | 1.B | true | false | 115.063332 | false | 3 | 2 |
1a16__1__1.A_2.A_4.A__1.B_1.C | train | 1a16 | X-RAY DIFFRACTION | 2.3 | true | SEISRQEFQRRRQALVEQMQPGSAALIFAAPEVTRSADSEYPYRQNSDFWYFTGFNEPEAVLVLIKSDDTHNHSVLFNRVRDLTAEIWFGRRLGQDAAPEKLGVDRALAFSEINQQLYQLLNGLDVVYHAQGEYAYADVIVNSALEKLRKGSRQNLTAPATMIDWRPVVHEMRLFKSPEEIAVLRRAGEITAMAHTRAMEKCRPGMFEYHLEGEIHHEFNRHGARYPSYNTIVGSGENGCILHYTENECEMRDGDLVLIDAGCEYKGYAGDITRTFPVNGKFTQAQREIYDIVLESLETSLRLYRPGTSILEVTGEVVRIMVSGLVKLGILKGDVDELIAQNAHRPFFMHGLSHWLGLDVHDVGVYGQDRSRILEPGMVLTVEPGLYIAPDAEVPEQYRGIGIRIEDDIVITETGNENLTASVVKKPEEIEALMVAARKQ | A | 1.A | CC(C)C[C@H](N)C(=O)O | LEU | 1.C | true | false | 131.094635 | false | 3 | 2 |
1a5s__1__1.A__1.C | train | 1a5s | X-RAY DIFFRACTION | 2.3 | true | MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA | A | 1.A | O=P(O)(O)OCCCc1c[nH]c2ccc(F)cc12 | FIP | 1.C | true | false | 273.05661 | false | 1 | 1 |
1a34__1__15.A_29.A_45.A__15.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 15.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 15.E | true | false | 324.035858 | false | 3 | 1 |
1a34__3__5.A__5.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 5.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 5.E | true | false | 324.035858 | false | 1 | 1 |
1a34__1__25.A_55.A_9.A__55.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 25.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 55.E | true | false | 324.035858 | false | 3 | 1 |
1a50__1__2.B__2.E | train | 1a50 | X-RAY DIFFRACTION | 2.3 | true | TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVRAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI | B | 2.B | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 2.E | true | true | 247.024567 | false | 1 | 1 |
11as__1__1.A__1.C | train | 11as | X-RAY DIFFRACTION | 2.5 | true | MKTAYIAKQRQISFVKSHFSRQLEERLGLIEVQAPILSRVGDGTQDNLSGAEKAVQVKVKALPDAQFEVVHSLAKWKRQTLGQHDFSAGEGLYTHMKALRPDEDRLSPLHSVYVDQWDWERVMGDGERQFSTLKSTVEAIWAGIKATEAAVSEEFGLAPFLPDQIHFVHSQELLSRYPDLDAKGRERAIAKDLGAVFLVGIGGKLSDGHRHDVRAPDYDDWSTPSELGHAGLNGDILVWNPVLEDAFELSSMGIRVDADTLKHQLALTGDEDRLELEWHQALLRGEMPQTIGGGIGQSRLTMLLLQLPHIGQVQAGVWPAAVRESVPSLL | A | 1.A | NC(=O)C[C@H](N)C(=O)O | ASN | 1.C | true | false | 132.053497 | false | 1 | 1 |
1a14__1__2.A_4.A_4.B_4.C__2.D_2.E | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | A | 2.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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O | NAG-NAG-BMA-MAN-MAN-MAN | 2.D | true | true | 1,056.385742 | false | 4 | 2 |
1a14__1__2.A_4.A_4.B_4.C__2.D_2.E | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | QVQLQQSGAELVKPGASVRMSCKASGYTFTNYNMYWVKQSPGQGLEWIGIFYPGNGDTSYNQKFKDKATLTADKSSNTAYMQLSSLTSEDSAVYYCARSGGSYRYDGGFDYWGQGTTVTV | B | 4.B | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O | NAG-NAG-BMA-MAN-MAN-MAN | 2.D | true | true | 1,056.385742 | false | 4 | 2 |
1a14__1__2.A_4.A_4.B_4.C__2.D_2.E | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | DIELTQTTSSLSASLGDRVTISCRASQDISNYLNWYQQNPDGTVKLLIYYTSNLHSEVPSRFSGSGSGTDYSLTISNLEQEDIATYFCQQDFTLPFTFGGGTAA | C | 4.C | 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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O | NAG-NAG-BMA-MAN-MAN-MAN | 2.D | true | true | 1,056.385742 | false | 4 | 2 |
1a14__1__2.A_4.A_4.B_4.C__2.D_2.E | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | A | 4.A | OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | MAN | 2.E | true | false | 180.063385 | false | 4 | 2 |
1a34__4__1.A_3.A_6.A__3.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 1.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 3.E | true | false | 324.035858 | false | 3 | 1 |
1a34__6__10.A_15.A__15.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 10.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 15.E | true | false | 324.035858 | false | 2 | 1 |
17gs__1__1.A_1.B__1.F | train | 17gs | X-RAY DIFFRACTION | 1.9 | true | MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPAFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ | A | 1.A | CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O | GTX | 1.F | true | false | 392.184998 | true | 2 | 1 |
1a34__1__19.A_52.A_60.A__19.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 19.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 19.E | true | false | 324.035858 | false | 3 | 1 |
11bg__2__1.A_1.B__1.I | train | 11bg | X-RAY DIFFRACTION | 1.9 | true | KESAAAKFERQHMDSGNSPSSSSNYCNLMMCCRKMTQGKCKPVNTFVHESLADVKAVCSQKKVTCKNGQTNCYQSKSTMRITDCRETGSSKYPNCAYKTTQVEKHIIVACGGKPSVPVHFDASV | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U2G | 1.I | true | false | 589.116943 | false | 2 | 1 |
1a52__3__2.A__2.C | train | 1a52 | X-RAY DIFFRACTION | 2.8 | true | MIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHERLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTS | A | 2.A | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | EST | 2.C | true | false | 272.177643 | false | 1 | 1 |
1a07__1__1.C__1.D | train | 1a07 | X-RAY DIFFRACTION | 2.2 | true | MDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP | C | 1.C | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O | ACE-PTR-GLU-DIP | 1.D | true | false | 475.304626 | false | 1 | 1 |
1a34__1__31.A_37.A_48.A__37.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 31.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 37.E | true | false | 324.035858 | false | 3 | 1 |
1a52__3__1.A__1.C | train | 1a52 | X-RAY DIFFRACTION | 2.8 | true | MIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHERLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTS | A | 1.A | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | EST | 1.C | true | false | 272.177643 | false | 1 | 1 |
1a5x__1__1.A_2.A__1.B_2.B | train | 1a5x | X-RAY DIFFRACTION | 1.9 | true | PRGLGPLQIWQTDFTLEPRMAPRSWLAVTVDTASSAIVVTQHGRVTSVAAQHHWATAIAVLGRPKAIKTDNGSCFTSKSTREWLARWGIAHTTGIPGNSQGQAMVERANRLLKDKIRVLAEGDGFMKRIPTSKQGELLAKAMYALNHFERGENTKTNL | A | 1.A | CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12 | Y3 | 1.B | true | false | 360.992615 | false | 2 | 2 |
1a4q__1__2.B__2.I | train | 1a4q | X-RAY DIFFRACTION | 1.9 | true | EPEWTYPRLSCQGSTFQKALLISPHRFGEARGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGRGGIKGGFVHQRMASKIGRWYSRTMSKTERMGMELYVRYDGDPWTDSDALAHSGVMVSMKEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKKTWHSAATAIYCLMGSGQLLWDTVTGVDMAL | B | 2.B | CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O | DPC | 2.I | true | false | 389.195068 | false | 1 | 1 |
1a5u__1__1.B__1.O_1.P | train | 1a5u | X-RAY DIFFRACTION | 2.35 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARSSSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | B | 1.B | O=C([O-])C(=O)[O-] | OXL | 1.O | true | false | 87.980759 | false | 1 | 2 |
1a5u__1__1.B__1.O_1.P | train | 1a5u | X-RAY DIFFRACTION | 2.35 | true | SKSHSEAGSAFIQTQQLHAAMADTFLEHMCRLDIDSAPITARNTGIICTIGPASRSVETLKEMIKSGMNVARMNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVDVGSKVYVDDGLISLQVKQKGPDFLVTEVENGGFLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKAADVHEVRKILGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMIIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAMFHRKLFEELARSSSHSTDLMEAMAMGSVEASYKCLAAALIVLTESGRSAHQVARYRPRAPIIAVTRNHQTARQAHLYRGIFPVVCKDPVQEAWAEDVDLRVNLAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP | B | 1.B | [Mg+2] | MG | 1.P | false | false | 23.983944 | false | 1 | 2 |
1a4r__1__1.A__1.C_1.D | train | 1a4r | X-RAY DIFFRACTION | 2.5 | true | MQTIKCVVVGDVAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVPEITHHCPKTPFLLVGTQIDLRDDPSTIEKLAKNKQKPITPETAEKLARDLKAVKYVECSALTQKGLKNVFDEAILAALEPPEPKKSRRCVLL | A | 1.A | [Mg+2] | MG | 1.C | false | false | 23.983944 | false | 1 | 2 |
1a4r__1__1.A__1.C_1.D | train | 1a4r | X-RAY DIFFRACTION | 2.5 | true | MQTIKCVVVGDVAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVPEITHHCPKTPFLLVGTQIDLRDDPSTIEKLAKNKQKPITPETAEKLARDLKAVKYVECSALTQKGLKNVFDEAILAALEPPEPKKSRRCVLL | 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 | false | 1 | 2 |
1a0z__1__1.B__1.F | train | 1a0z | X-RAY DIFFRACTION | 2 | true | MHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH | B | 1.B | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.F | true | false | 616.177307 | false | 1 | 1 |
11as__1__1.B__1.D | train | 11as | X-RAY DIFFRACTION | 2.5 | true | MKTAYIAKQRQISFVKSHFSRQLEERLGLIEVQAPILSRVGDGTQDNLSGAEKAVQVKVKALPDAQFEVVHSLAKWKRQTLGQHDFSAGEGLYTHMKALRPDEDRLSPLHSVYVDQWDWERVMGDGERQFSTLKSTVEAIWAGIKATEAAVSEEFGLAPFLPDQIHFVHSQELLSRYPDLDAKGRERAIAKDLGAVFLVGIGGKLSDGHRHDVRAPDYDDWSTPSELGHAGLNGDILVWNPVLEDAFELSSMGIRVDADTLKHQLALTGDEDRLELEWHQALLRGEMPQTIGGGIGQSRLTMLLLQLPHIGQVQAGVWPAAVRESVPSLL | B | 1.B | NC(=O)C[C@H](N)C(=O)O | ASN | 1.D | true | false | 132.053497 | false | 1 | 1 |
1a14__1__2.A__2.G | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | A | 2.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 2.G | true | true | 221.089935 | false | 1 | 1 |
1a34__1__12.A_38.A_48.A__38.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 12.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 38.E | true | false | 324.035858 | false | 3 | 1 |
1a5g__1__1.B__1.F | train | 1a5g | X-RAY DIFFRACTION | 2.06 | true | IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | B | 1.B | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NCCc1ccccc1 | 00L | 1.F | true | true | 578.332886 | false | 1 | 1 |
12gs__1__1.A_1.B__1.E | train | 12gs | X-RAY DIFFRACTION | 2.1 | true | MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ | A | 1.A | CCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O | 0HH | 1.E | true | false | 433.22467 | false | 2 | 1 |
1a0h__1__1.B_1.C__1.G | train | 1a0h | X-RAY DIFFRACTION | 3.2 | true | IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS | B | 1.B | NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)[C@H](O)CCl | 0G6 | 1.G | true | true | 453.237549 | true | 2 | 1 |
1a0h__1__1.B_1.C__1.G | train | 1a0h | X-RAY DIFFRACTION | 3.2 | true | SPLLETCVPDRGREYRGRLAVTTHGSRCLAWSSEQAKALSKDQDFNPAVPLAENFCRNPDGDEEGAWCYVADQPGDFEYCDLNYCEEPVDGDLGDRLGEDPDPDAAIEGRTSEDHFQPFFNEKTFGAGEADCGLRPLFEKKQVQDQTEKELFESYIEGR | C | 1.C | NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)[C@H](O)CCl | 0G6 | 1.G | true | true | 453.237549 | true | 2 | 1 |
1a09__3__1.C__1.D | train | 1a09 | X-RAY DIFFRACTION | 2 | true | MDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP | C | 1.C | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)c(CO)c1)NC(C)=O | ACE-PTH-GLU-DIP | 1.D | true | true | 601.276428 | false | 1 | 1 |
1a6e__2__1.A__1.C_1.D_1.E | train | 1a6e | X-RAY DIFFRACTION | 3.2 | true | MMTGQVPILVLKEGTQREQGKNAQRNNIEAAKAIADAVRTTLGPKGMDKMLVDSIGDIIISNDGATILKEMDVEHPTAKMIVEVSKAQDTAVGDGTTTAVVLSGELLKQAETLLDQGVHPTVISNGYRLAVNEARKIIDEIAEKSTDDATLRKIALTALSGKNTGLSNDFLADLVVKAVNAVAEVRDGKTIVDTANIKVDKKNGGSVNDTQFISGIVIDKEKVHSKMPDVVKNAKIALIDSALEIKKTEIEAKVQISDPSKIQDFLNQETNTFKQMVEKIKKSGANVVLCQKGIDDVAQHYLAKEGIYAVRRVKKSDMEKLAKATGAKIVTDLDDLTPSVLGEAETVEERKIGDDRMTFVMGCKNPKAVSILIRGGTDHVVSEVERALNDAIRVVAITKEDGKFLWGGGAVEAELAMRLAKYANSVGGREQLAIEAFAKALEIIPRTLAENAGIDPINTLIKLKADDEKGRISVGVDLDNNGVGDMKAKGVVDPLRVKTHALESAVEVATMILRIDDVIASKKSTPPSGQGGQGQGMPGGGMPEY | A | 1.A | [Mg+2] | MG | 1.C | false | false | 23.983944 | false | 1 | 3 |
1a6e__2__1.A__1.C_1.D_1.E | train | 1a6e | X-RAY DIFFRACTION | 3.2 | true | MMTGQVPILVLKEGTQREQGKNAQRNNIEAAKAIADAVRTTLGPKGMDKMLVDSIGDIIISNDGATILKEMDVEHPTAKMIVEVSKAQDTAVGDGTTTAVVLSGELLKQAETLLDQGVHPTVISNGYRLAVNEARKIIDEIAEKSTDDATLRKIALTALSGKNTGLSNDFLADLVVKAVNAVAEVRDGKTIVDTANIKVDKKNGGSVNDTQFISGIVIDKEKVHSKMPDVVKNAKIALIDSALEIKKTEIEAKVQISDPSKIQDFLNQETNTFKQMVEKIKKSGANVVLCQKGIDDVAQHYLAKEGIYAVRRVKKSDMEKLAKATGAKIVTDLDDLTPSVLGEAETVEERKIGDDRMTFVMGCKNPKAVSILIRGGTDHVVSEVERALNDAIRVVAITKEDGKFLWGGGAVEAELAMRLAKYANSVGGREQLAIEAFAKALEIIPRTLAENAGIDPINTLIKLKADDEKGRISVGVDLDNNGVGDMKAKGVVDPLRVKTHALESAVEVATMILRIDDVIASKKSTPPSGQGGQGQGMPGGGMPEY | 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.D | true | false | 427.029419 | false | 1 | 3 |
1a4k__1__1.A_1.B__1.G | train | 1a4k | X-RAY DIFFRACTION | 2.4 | true | ELVMTQTPLSLPVSLGDQASISCRSSQSLLHSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQVTHVPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG | A | 1.A | CC(=O)Nc1ccc(N2C(=O)[C@@H]3C4CCC(NC(=O)OCC(=O)O)(CC4)[C@@H]3C2=O)cc1 | FRA | 1.G | true | false | 429.153595 | false | 2 | 1 |
1a4k__1__1.A_1.B__1.G | train | 1a4k | X-RAY DIFFRACTION | 2.4 | true | QVQLLESGPELKKPGETVKISCKASGYTFTNYGMNWVKQAPGKGLKWMGWINTYTGEPTYADDFKGRFAFSLETSASTAYLQINNLKNEDTATYFCVQAERLRRTFDYWGAGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP | B | 1.B | CC(=O)Nc1ccc(N2C(=O)[C@@H]3C4CCC(NC(=O)OCC(=O)O)(CC4)[C@@H]3C2=O)cc1 | FRA | 1.G | true | false | 429.153595 | false | 2 | 1 |
106m__1__1.A__1.C_1.D | train | 106m | X-RAY DIFFRACTION | 1.99 | true | MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTFLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG | 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.C | true | false | 616.177307 | false | 1 | 2 |
1a5h__1__1.B__1.E | train | 1a5h | X-RAY DIFFRACTION | 2.9 | true | IKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP | B | 1.B | N=C(N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(C(=N)N)cc3)C2=O)cc1 | BBA | 1.E | true | false | 376.226318 | false | 1 | 1 |
1a34__1__18.A_27.A_53.A__53.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 18.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 53.E | true | false | 324.035858 | false | 3 | 1 |
1a14__1__1.A_2.A_2.B_2.C__1.D_1.E | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | 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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O | NAG-NAG-BMA-MAN-MAN-MAN | 1.D | true | true | 1,056.385742 | false | 4 | 2 |
1a14__1__1.A_2.A_2.B_2.C__1.D_1.E | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | QVQLQQSGAELVKPGASVRMSCKASGYTFTNYNMYWVKQSPGQGLEWIGIFYPGNGDTSYNQKFKDKATLTADKSSNTAYMQLSSLTSEDSAVYYCARSGGSYRYDGGFDYWGQGTTVTV | B | 2.B | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O | NAG-NAG-BMA-MAN-MAN-MAN | 1.D | true | true | 1,056.385742 | false | 4 | 2 |
1a14__1__1.A_2.A_2.B_2.C__1.D_1.E | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | DIELTQTTSSLSASLGDRVTISCRASQDISNYLNWYQQNPDGTVKLLIYYTSNLHSEVPSRFSGSGSGTDYSLTISNLEQEDIATYFCQQDFTLPFTFGGGTAA | C | 2.C | 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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O | NAG-NAG-BMA-MAN-MAN-MAN | 1.D | true | true | 1,056.385742 | false | 4 | 2 |
1a14__1__1.A_2.A_2.B_2.C__1.D_1.E | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | A | 2.A | OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | MAN | 1.E | true | false | 180.063385 | false | 4 | 2 |
1a34__1__2.A_23.A_6.A__2.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 2.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 2.E | true | false | 324.035858 | false | 3 | 1 |
1a34__4__2.A_3.A_5.A__2.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 2.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 2.E | true | false | 324.035858 | false | 3 | 1 |
1a28__2__1.B__1.D | train | 1a28 | X-RAY DIFFRACTION | 1.8 | true | GQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK | B | 1.B | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | STR | 1.D | true | false | 314.224579 | true | 1 | 1 |
1a2n__1__3.A__3.B | train | 1a2n | X-RAY DIFFRACTION | 2.8 | true | MDKFRVQGPTKLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDVDTSMKLLSQLGAKVERNGSVHIDARDVNVFCAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGATIGARPVDLHISGLEQLGATIKLEEGYVKASVDGRLKGAHIVMDKVSVGATVTIMCAATLAEGTTIIENAAREPEIVDTANFLITLGAKISGQGTDRIVIEGVERLGGGVYRVLPDRIETGTFLVAAAISRGKIICRNAQPDTLDAVLAKLRDAGADIEVGEDWISLDMHGKRPKAVNVRTAPHPAFPTDMQAQFTLLNLVAEGTGFITETVFENRFMHVPELSRMGAHAEIESNTVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKGE | A | 3.A | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](CF)(OP(=O)(O)O)C(=O)O | TET | 3.B | true | false | 793.054504 | false | 1 | 1 |
1a34__1__21.A_26.A_54.A__21.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 21.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 21.E | true | false | 324.035858 | false | 3 | 1 |
1a69__1__1.A_1.C__1.H_1.I | train | 1a69 | X-RAY DIFFRACTION | 2.1 | true | ATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPDGEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTICTVSDHIRTHEQTTAAERQTTFNDMIKIALESVLLGDKE | A | 1.A | O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | FMB | 1.I | true | false | 268.08078 | false | 2 | 2 |
1a34__4__2.A_4.A_6.A__6.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 2.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 6.E | true | false | 324.035858 | false | 3 | 1 |
1a00__1__1.A__1.E | train | 1a00 | X-RAY DIFFRACTION | 2 | true | VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR | 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.E | true | false | 616.177307 | false | 1 | 1 |
1a4q__1__2.A__2.E | train | 1a4q | X-RAY DIFFRACTION | 1.9 | true | EPEWTYPRLSCQGSTFQKALLISPHRFGEARGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGRGGIKGGFVHQRMASKIGRWYSRTMSKTERMGMELYVRYDGDPWTDSDALAHSGVMVSMKEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKKTWHSAATAIYCLMGSGQLLWDTVTGVDMAL | A | 2.A | CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O | DPC | 2.E | true | false | 389.195068 | false | 1 | 1 |
110m__1__1.A__1.C_1.D | train | 110m | X-RAY DIFFRACTION | 1.77 | true | MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG | 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.C | true | false | 616.177307 | true | 1 | 2 |
1a0z__1__1.D__1.H | train | 1a0z | X-RAY DIFFRACTION | 2 | true | MHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH | 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.H | true | false | 616.177307 | false | 1 | 1 |
1a34__1__19.A_51.A_56.A__56.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 19.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 56.E | true | false | 324.035858 | false | 3 | 1 |
1a34__1__22.A_3.A_43.A__43.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 22.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 43.E | true | false | 324.035858 | false | 3 | 1 |
1a0h__1__1.C_1.D__1.F | train | 1a0h | X-RAY DIFFRACTION | 3.2 | true | SPLLETCVPDRGREYRGRLAVTTHGSRCLAWSSEQAKALSKDQDFNPAVPLAENFCRNPDGDEEGAWCYVADQPGDFEYCDLNYCEEPVDGDLGDRLGEDPDPDAAIEGRTSEDHFQPFFNEKTFGAGEADCGLRPLFEKKQVQDQTEKELFESYIEGR | C | 1.C | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.F | true | true | 408.174408 | true | 2 | 1 |
1a0h__1__1.C_1.D__1.F | train | 1a0h | X-RAY DIFFRACTION | 3.2 | true | IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS | D | 1.D | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.F | true | true | 408.174408 | true | 2 | 1 |
1a5s__1__2.A__2.C | train | 1a5s | X-RAY DIFFRACTION | 2.3 | true | MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA | A | 2.A | O=P(O)(O)OCCCc1c[nH]c2ccc(F)cc12 | FIP | 2.C | true | false | 273.05661 | false | 1 | 1 |
1a0g__1__1.A_1.B__1.C | train | 1a0g | X-RAY DIFFRACTION | 2 | true | GYTLWNDQIVKDEEVKIDKEDRGYQFGDGVYEVVKVYNGEMFTVNEHIDRLYASAEKIRITIPYTKDKFHQLLHELVEKNELNTGHIYFQVTRGTSPRAHQFPENTVKPVIIGYTKENPRPLENLEKGVKATFVEDIRWLRCDIKSLNLLGAVLAKQEAHEKGCYEAILHRNNTVTEGSSSNVFGIKDGILYTHPANNMIAKGITRDVVIACANEINMPVKEIPFTTHEALKMDELFVTSTTSEITPVIEIDGKLIRDGKVGEWTRKLQKQFETKIPKPLHI | A | 1.A | Cc1ncc(COP(=O)(O)O)c(CN)c1O | PMP | 1.C | true | false | 248.056213 | true | 2 | 1 |
1a1a__1__1.C__1.D | train | 1a1a | X-RAY DIFFRACTION | 2 | true | MDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYSLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP | C | 1.C | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)c(C=O)c1)NC(C)=O | ACE-PTH-GLU-DIP | 1.D | true | false | 599.260803 | false | 1 | 1 |
1a4h__1__1.A__1.B | train | 1a4h | X-RAY DIFFRACTION | 2.5 | true | MRGSHHHHHHMASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVEKEVPIP | A | 1.A | COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O | GDM | 1.B | true | false | 560.273376 | false | 1 | 1 |
1a08__1__1.A__1.B | train | 1a08 | X-RAY DIFFRACTION | 2.2 | true | MDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP | A | 1.A | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O | ACE-FTY-GLU-DIP | 1.B | true | false | 605.267761 | false | 1 | 1 |
1a27__1__1.A__1.B_1.C | train | 1a27 | X-RAY DIFFRACTION | 1.9 | true | ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAFMEKVLGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFGDVPA | A | 1.A | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | EST | 1.B | true | false | 272.177643 | false | 1 | 2 |
1a27__1__1.A__1.B_1.C | train | 1a27 | X-RAY DIFFRACTION | 1.9 | true | ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAFMEKVLGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFGDVPA | 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 | 2 |
1a14__1__2.A_4.A__2.F | train | 1a14 | X-RAY DIFFRACTION | 2.5 | true | RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | A | 2.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 2.F | true | true | 221.089935 | false | 2 | 1 |
1a34__1__25.A_27.A_54.A__54.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 25.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 54.E | true | false | 324.035858 | false | 3 | 1 |
1a34__2__1.A__1.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 1.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 1.E | true | false | 324.035858 | false | 1 | 1 |
1a5b__1__1.B__1.E | train | 1a5b | X-RAY DIFFRACTION | 2 | true | MTTLLNPYFGEFGGMYVPQILMPALNQLEEAFVRAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGLI | B | 1.B | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.E | true | true | 247.024567 | false | 1 | 1 |
1a34__1__2.A_23.A_43.A__23.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 2.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 23.E | true | false | 324.035858 | false | 3 | 1 |
1a16__1__1.A_2.A_3.A__2.B_2.C | train | 1a16 | X-RAY DIFFRACTION | 2.3 | true | SEISRQEFQRRRQALVEQMQPGSAALIFAAPEVTRSADSEYPYRQNSDFWYFTGFNEPEAVLVLIKSDDTHNHSVLFNRVRDLTAEIWFGRRLGQDAAPEKLGVDRALAFSEINQQLYQLLNGLDVVYHAQGEYAYADVIVNSALEKLRKGSRQNLTAPATMIDWRPVVHEMRLFKSPEEIAVLRRAGEITAMAHTRAMEKCRPGMFEYHLEGEIHHEFNRHGARYPSYNTIVGSGENGCILHYTENECEMRDGDLVLIDAGCEYKGYAGDITRTFPVNGKFTQAQREIYDIVLESLETSLRLYRPGTSILEVTGEVVRIMVSGLVKLGILKGDVDELIAQNAHRPFFMHGLSHWLGLDVHDVGVYGQDRSRILEPGMVLTVEPGLYIAPDAEVPEQYRGIGIRIEDDIVITETGNENLTASVVKKPEEIEALMVAARKQ | A | 2.A | O=C(O)[C@@H]1CCCN1 | PRO | 2.B | true | false | 115.063332 | false | 3 | 2 |
1a16__1__1.A_2.A_3.A__2.B_2.C | train | 1a16 | X-RAY DIFFRACTION | 2.3 | true | SEISRQEFQRRRQALVEQMQPGSAALIFAAPEVTRSADSEYPYRQNSDFWYFTGFNEPEAVLVLIKSDDTHNHSVLFNRVRDLTAEIWFGRRLGQDAAPEKLGVDRALAFSEINQQLYQLLNGLDVVYHAQGEYAYADVIVNSALEKLRKGSRQNLTAPATMIDWRPVVHEMRLFKSPEEIAVLRRAGEITAMAHTRAMEKCRPGMFEYHLEGEIHHEFNRHGARYPSYNTIVGSGENGCILHYTENECEMRDGDLVLIDAGCEYKGYAGDITRTFPVNGKFTQAQREIYDIVLESLETSLRLYRPGTSILEVTGEVVRIMVSGLVKLGILKGDVDELIAQNAHRPFFMHGLSHWLGLDVHDVGVYGQDRSRILEPGMVLTVEPGLYIAPDAEVPEQYRGIGIRIEDDIVITETGNENLTASVVKKPEEIEALMVAARKQ | A | 1.A | CC(C)C[C@H](N)C(=O)O | LEU | 2.C | true | false | 131.094635 | false | 3 | 2 |
1a34__1__23.A_3.A_42.A__3.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 23.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 3.E | true | false | 324.035858 | false | 3 | 1 |
1a16__1__1.A_3.A_4.A__4.B_4.C | train | 1a16 | X-RAY DIFFRACTION | 2.3 | true | SEISRQEFQRRRQALVEQMQPGSAALIFAAPEVTRSADSEYPYRQNSDFWYFTGFNEPEAVLVLIKSDDTHNHSVLFNRVRDLTAEIWFGRRLGQDAAPEKLGVDRALAFSEINQQLYQLLNGLDVVYHAQGEYAYADVIVNSALEKLRKGSRQNLTAPATMIDWRPVVHEMRLFKSPEEIAVLRRAGEITAMAHTRAMEKCRPGMFEYHLEGEIHHEFNRHGARYPSYNTIVGSGENGCILHYTENECEMRDGDLVLIDAGCEYKGYAGDITRTFPVNGKFTQAQREIYDIVLESLETSLRLYRPGTSILEVTGEVVRIMVSGLVKLGILKGDVDELIAQNAHRPFFMHGLSHWLGLDVHDVGVYGQDRSRILEPGMVLTVEPGLYIAPDAEVPEQYRGIGIRIEDDIVITETGNENLTASVVKKPEEIEALMVAARKQ | A | 1.A | O=C(O)[C@@H]1CCCN1 | PRO | 4.B | true | false | 115.063332 | false | 3 | 2 |
1a16__1__1.A_3.A_4.A__4.B_4.C | train | 1a16 | X-RAY DIFFRACTION | 2.3 | true | SEISRQEFQRRRQALVEQMQPGSAALIFAAPEVTRSADSEYPYRQNSDFWYFTGFNEPEAVLVLIKSDDTHNHSVLFNRVRDLTAEIWFGRRLGQDAAPEKLGVDRALAFSEINQQLYQLLNGLDVVYHAQGEYAYADVIVNSALEKLRKGSRQNLTAPATMIDWRPVVHEMRLFKSPEEIAVLRRAGEITAMAHTRAMEKCRPGMFEYHLEGEIHHEFNRHGARYPSYNTIVGSGENGCILHYTENECEMRDGDLVLIDAGCEYKGYAGDITRTFPVNGKFTQAQREIYDIVLESLETSLRLYRPGTSILEVTGEVVRIMVSGLVKLGILKGDVDELIAQNAHRPFFMHGLSHWLGLDVHDVGVYGQDRSRILEPGMVLTVEPGLYIAPDAEVPEQYRGIGIRIEDDIVITETGNENLTASVVKKPEEIEALMVAARKQ | A | 1.A | CC(C)C[C@H](N)C(=O)O | LEU | 4.C | true | false | 131.094635 | false | 3 | 2 |
1a34__1__13.A_38.A_47.A__13.E | train | 1a34 | X-RAY DIFFRACTION | 1.81 | true | MGRGKVKPNRKSTGDNSNVVTMIRAGSYPKVNPTPTWVRAIPFEVSVQSGIAFKVPVGSLFSANFRTDSFTSVTVMSVRAWTQLTPPVNEYSFVRLKPLFKTGDSTEEFEGRASNINTRASVGYRIPTNLRQNTVAADNVCEVRSNCRQVALVISCCFN | A | 13.A | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | U | 13.E | true | false | 324.035858 | false | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.