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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8qjr__2__1.F_1.H__1.R | train | 8qjr | X-RAY DIFFRACTION | 3.17 | true | GSMEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD | F | 1.F | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(OC4CC(Oc5cc(N6[C@@H]7CC[C@H]6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1 | VLH | 1.R | true | false | 1,067.505127 | true | 2 | 1 |
8qjr__2__1.F_1.H__1.R | train | 8qjr | X-RAY DIFFRACTION | 3.17 | true | SMLSPNPPNLTKKMKKIVDAVIKYKDSSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLNDLEKDVMLLCQNAQTFNLEGSLIYEDSIVLQSVFTSVRQKIEKEDD | H | 1.H | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(OC4CC(Oc5cc(N6[C@@H]7CC[C@H]6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1 | VLH | 1.R | true | false | 1,067.505127 | true | 2 | 1 |
8qjs__1__1.C__1.M | train | 8qjs | X-RAY DIFFRACTION | 3.191 | true | GSMEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD | C | 1.C | COCCOCCOc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1 | VL6 | 1.M | true | false | 600.26178 | false | 1 | 1 |
8qk5__1__2.A__2.D | train | 8qk5 | X-RAY DIFFRACTION | 1.95 | true | MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH | A | 2.A | Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CN5CC(CN)C5)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1 | VN6 | 2.D | true | false | 667.235901 | true | 1 | 1 |
8qke__1__1.A_1.C__1.H | train | 8qke | X-RAY DIFFRACTION | 1.504 | true | MKLCILLAVVAFVGLSLGRSGDILPNEGKKEKDDVHKIISELRFLQKVETILESSNMSVSDVEADANAYNPDRDAPKEELQKLQDQQETPSKQPNNLRNSPQKRAEKKESPGKNKKSLRLIVSENHATSPSFFEESLLQEDVVSFIQSKGKLSNLKNLKSMIIDLNSDMTDEELAEYISLLERKGALIESDKLVGADDVSLASVKDAVRRGESSVNWGKLRSTMLEVPSGESPPSHAASSGSPFDDDDDLLSEAALHREEAHLAGSKTTKGYKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPD... | 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 | true | 2 | 1 |
8qke__1__1.A_1.C__1.H | train | 8qke | X-RAY DIFFRACTION | 1.504 | true | XXTAXDA | C | 1.C | 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 | true | 2 | 1 |
8qke__1__1.A__1.C | train | 8qke | X-RAY DIFFRACTION | 1.504 | true | MKLCILLAVVAFVGLSLGRSGDILPNEGKKEKDDVHKIISELRFLQKVETILESSNMSVSDVEADANAYNPDRDAPKEELQKLQDQQETPSKQPNNLRNSPQKRAEKKESPGKNKKSLRLIVSENHATSPSFFEESLLQEDVVSFIQSKGKLSNLKNLKSMIIDLNSDMTDEELAEYISLLERKGALIESDKLVGADDVSLASVKDAVRRGESSVNWGKLRSTMLEVPSGESPPSHAASSGSPFDDDDDLLSEAALHREEAHLAGSKTTKGYKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPD... | A | 1.A | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C=O)[C@@H](C)O)C1CCCC1 | ACE-2KY-THR-ALA-VEF-ASP-5XU | 1.C | true | true | 628.306824 | true | 1 | 1 |
8qka__1__1.A__1.D | train | 8qka | X-RAY DIFFRACTION | 2 | true | MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH | A | 1.A | CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O | VTK | 1.D | true | false | 451.123566 | true | 1 | 1 |
8qkj__1__1.A_1.C__1.C_1.H | train | 8qkj | X-RAY DIFFRACTION | 1.767 | true | MKLCILLAVVAFVGLSLGRSGDILPNEGKKEKDDVHKIISELRFLQKVETILESSNMSVSDVEADANAYNPDRDAPKEELQKLQDQQETPSKQPNNLRNSPQKRAEKKESPGKNKKSLRLIVSENHATSPSFFEESLLQEDVVSFIQSKGKLSNLKNLKSMIIDLNSDMTDEELAEYISLLERKGALIESDKLVGADDVSLASVKDAVRRGESSVNWGKLRSTMLEVPSGESPPSHAASSGSPFDDDDDLLSEAALHREEAHLAGSKTTKGYKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPD... | A | 1.A | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C=O)[C@@H](C)O)c1ccccc1 | ACE-004-THR-ALA-VEF-ASP-5XU | 1.C | true | true | 636.275513 | true | 2 | 2 |
8qkj__1__1.A_1.C__1.C_1.H | train | 8qkj | X-RAY DIFFRACTION | 1.767 | true | MKLCILLAVVAFVGLSLGRSGDILPNEGKKEKDDVHKIISELRFLQKVETILESSNMSVSDVEADANAYNPDRDAPKEELQKLQDQQETPSKQPNNLRNSPQKRAEKKESPGKNKKSLRLIVSENHATSPSFFEESLLQEDVVSFIQSKGKLSNLKNLKSMIIDLNSDMTDEELAEYISLLERKGALIESDKLVGADDVSLASVKDAVRRGESSVNWGKLRSTMLEVPSGESPPSHAASSGSPFDDDDDLLSEAALHREEAHLAGSKTTKGYKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPD... | 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 | true | 2 | 2 |
8qkj__1__1.A_1.C__1.C_1.H | train | 8qkj | X-RAY DIFFRACTION | 1.767 | true | XXTAXDA | C | 1.C | 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 | true | 2 | 2 |
8qjt__3__1.C__1.K | train | 8qjt | X-RAY DIFFRACTION | 2.568 | true | SMAEKLSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAKEEE | C | 1.C | COCCOc1cc(N2[C@@H]3CC[C@H]2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1 | VLC | 1.K | true | false | 448.22229 | false | 1 | 1 |
8qjs__2__1.F__1.N | train | 8qjs | X-RAY DIFFRACTION | 3.191 | true | GSMEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD | F | 1.F | COCCOCCOc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1 | VL6 | 1.N | true | false | 600.26178 | false | 1 | 1 |
8qjt__1__1.A__1.D_1.F | train | 8qjt | X-RAY DIFFRACTION | 2.568 | true | SMAEKLSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAKEEE | A | 1.A | [Zn+2] | ZN | 1.D | false | false | 63.928043 | false | 1 | 2 |
8qjt__1__1.A__1.D_1.F | train | 8qjt | X-RAY DIFFRACTION | 2.568 | true | SMAEKLSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAKEEE | A | 1.A | COCCOc1cc(N2[C@@H]3CC[C@H]2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1 | VLC | 1.F | true | false | 448.22229 | false | 1 | 2 |
8qka__1__2.A__2.D | train | 8qka | X-RAY DIFFRACTION | 2 | true | MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH | A | 2.A | CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O | VTK | 2.D | true | false | 451.123566 | true | 1 | 1 |
8qk9__1__1.A__1.D | train | 8qk9 | X-RAY DIFFRACTION | 1.9 | true | MATLFIADLHLCVEEPAITAGFLRFLAEEARKADALYILGDLFEAWIGDDDPNPLHRQMAAAIKAVSDSGVPCYFIHGNRDFLLGKRFARESGMTLLPEEKVLELYGRRVLIMHGDTLCTDDAGYQAFRAKVHKPWLQMLFLALPLFVRKRIAARMRANSKEANSSKSLAIMDVNQNAVVSAMEKHQVQWLIHGHTHRPAVHELIANQQPAFRVVLGAWHTEGSMVKVTADDVELIHFPFHHHHHH | A | 1.A | CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)S(C)(=O)=O | VQ9 | 1.D | true | false | 596.137512 | true | 1 | 1 |
8qjs__4__1.L__1.P | train | 8qjs | X-RAY DIFFRACTION | 3.191 | true | GSMEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD | L | 1.L | COCCOCCOc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1 | VL6 | 1.P | true | false | 600.26178 | false | 1 | 1 |
8qkg__2__1.B__1.D | train | 8qkg | X-RAY DIFFRACTION | 1.538 | true | MKLCILLAVVAFVGLSLGRSGDILPNEGKKEKDDVHKIISELRFLQKVETILESSNMSVSDVEADANAYNPDRDAPKEELQKLQDQQETPSKQPNNLRNSPQKRAEKKESPGKNKKSLRLIVSENHATSPSFFEESLLQEDVVSFIQSKGKLSNLKNLKSMIIDLNSDMTDEELAEYISLLERKGALIESDKLVGADDVSLASVKDAVRRGESSVNWGKLRSTMLEVPSGESPPSHAASSGSPFDDDDDLLSEAALHREEAHLAGSKTTKGYKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPD... | B | 1.B | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C=O)[C@@H](C)O)C(C)(C)C | ACE-TBG-THR-ALA-VEF-ASP-5XU | 1.D | true | true | 616.306824 | true | 1 | 1 |
8qjt__2__1.B__1.I | train | 8qjt | X-RAY DIFFRACTION | 2.568 | true | SMAEKLSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAKEEE | B | 1.B | COCCOc1cc(N2[C@@H]3CC[C@H]2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1 | VLC | 1.I | true | false | 448.22229 | false | 1 | 1 |
8qlr__1__1.A__1.C | train | 8qlr | X-RAY DIFFRACTION | 1.85 | true | MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH | A | 1.A | Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1 | VYN | 1.C | true | false | 508.198975 | false | 1 | 1 |
8qjs__3__1.I__1.O | train | 8qjs | X-RAY DIFFRACTION | 3.191 | true | GSMEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD | I | 1.I | COCCOCCOc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1 | VL6 | 1.O | true | false | 600.26178 | false | 1 | 1 |
8qjz__1__1.A__1.D | train | 8qjz | X-RAY DIFFRACTION | 1.35 | true | MATLFIADLHLCVEEPAITAGFLRFLAEEARKADALYILGDLFEAWIGDDDPNPLHRQMAAAIKAVSDSGVPCYFIHGNRDFLLGKRFARESGMTLLPEEKVLELYGRRVLIMHGDTLCTDDAGYQAFRAKVHKPWLQMLFLALPLFVRKRIAARMRANSKEANSSKSLAIMDVNQNAVVSAMEKHQVQWLIHGHTHRPAVHELIANQQPAFRVVLGAWHTEGSMVKVTADDVELIHFPFHHHHHH | A | 1.A | CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC | LP5 | 1.D | true | false | 711.432251 | false | 1 | 1 |
8qls__1__1.A__1.B_1.H | train | 8qls | X-RAY DIFFRACTION | 1.61 | true | MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH | A | 1.A | Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCOCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1 | VYH | 1.B | true | false | 561.261902 | false | 1 | 2 |
8qkj__2__1.B__1.D | train | 8qkj | X-RAY DIFFRACTION | 1.767 | true | MKLCILLAVVAFVGLSLGRSGDILPNEGKKEKDDVHKIISELRFLQKVETILESSNMSVSDVEADANAYNPDRDAPKEELQKLQDQQETPSKQPNNLRNSPQKRAEKKESPGKNKKSLRLIVSENHATSPSFFEESLLQEDVVSFIQSKGKLSNLKNLKSMIIDLNSDMTDEELAEYISLLERKGALIESDKLVGADDVSLASVKDAVRRGESSVNWGKLRSTMLEVPSGESPPSHAASSGSPFDDDDDLLSEAALHREEAHLAGSKTTKGYKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPD... | B | 1.B | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C=O)[C@@H](C)O)c1ccccc1 | ACE-004-THR-ALA-VEF-ASP-5XU | 1.D | true | true | 636.275513 | true | 1 | 1 |
8qml__1__1.A__1.B_1.C_1.I | train | 8qml | X-RAY DIFFRACTION | 1.4 | true | MWSHPQFEKASTGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYXMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQLYQLYPGKI... | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.B | true | false | 384.121582 | false | 1 | 3 |
8qml__1__1.A__1.B_1.C_1.I | train | 8qml | X-RAY DIFFRACTION | 1.4 | true | MWSHPQFEKASTGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYXMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQLYQLYPGKI... | A | 1.A | C[C@@]1(C(=O)O)N[C@H](C(=O)O)CS1 | 41K | 1.C | true | false | 191.025223 | false | 1 | 3 |
8qmm__1__1.A__1.C_1.D | train | 8qmm | X-RAY DIFFRACTION | 1.2 | true | MWSHPQFEKASTGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIIPNWTPSPYRQLYQLYPGKI... | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.C | true | false | 384.121582 | false | 1 | 2 |
8qke__2__1.B__1.D | train | 8qke | X-RAY DIFFRACTION | 1.504 | true | MKLCILLAVVAFVGLSLGRSGDILPNEGKKEKDDVHKIISELRFLQKVETILESSNMSVSDVEADANAYNPDRDAPKEELQKLQDQQETPSKQPNNLRNSPQKRAEKKESPGKNKKSLRLIVSENHATSPSFFEESLLQEDVVSFIQSKGKLSNLKNLKSMIIDLNSDMTDEELAEYISLLERKGALIESDKLVGADDVSLASVKDAVRRGESSVNWGKLRSTMLEVPSGESPPSHAASSGSPFDDDDDLLSEAALHREEAHLAGSKTTKGYKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPD... | B | 1.B | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C=O)[C@@H](C)O)C1CCCC1 | ACE-2KY-THR-ALA-VEF-ASP-5XU | 1.D | true | true | 628.306824 | true | 1 | 1 |
8qmo__1__1.A__1.E_1.F_1.G | train | 8qmo | ELECTRON MICROSCOPY | null | true | MHHHHHHPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWED... | 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.F | true | false | 427.029419 | false | 1 | 3 |
8qmo__1__1.A__1.E_1.F_1.G | train | 8qmo | ELECTRON MICROSCOPY | null | true | MHHHHHHPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWED... | A | 1.A | [Mg+2] | MG | 1.G | false | false | 23.983944 | false | 1 | 3 |
8qmo__1__1.B__1.H_1.I_1.J | train | 8qmo | ELECTRON MICROSCOPY | null | true | MHHHHHHPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWED... | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ADP | 1.I | true | false | 427.029419 | false | 1 | 3 |
8qmo__1__1.B__1.H_1.I_1.J | train | 8qmo | ELECTRON MICROSCOPY | null | true | MHHHHHHPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWED... | B | 1.B | [Mg+2] | MG | 1.J | false | false | 23.983944 | false | 1 | 3 |
8qmn__1__1.A__1.C_1.D | train | 8qmn | X-RAY DIFFRACTION | 1.48 | true | MWSHPQFEKASTGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIIPNWTPSPYRQLYQLYPGKI... | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.C | true | false | 384.121582 | false | 1 | 2 |
8qlq__1__1.A__1.B | train | 8qlq | X-RAY DIFFRACTION | 1.64 | true | MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH | A | 1.A | O=C1NCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2 | VY0 | 1.B | true | false | 337.1651 | false | 1 | 1 |
8qlt__1__1.A__1.B | train | 8qlt | X-RAY DIFFRACTION | 1.47 | true | MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH | A | 1.A | Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCCC5=O)nc4n(CCCCN)c3=O)c(Cl)c2)n1 | VZ2 | 1.B | true | false | 559.246277 | false | 1 | 1 |
8qmo__1__1.D__1.K | train | 8qmo | ELECTRON MICROSCOPY | null | true | GAPNSSSANITYASRKRRKPVQKTVKPIPAEGIKSNPSKRHRDRLNTELDRLASLLPFPQDVINKLDKLSVLRLSVSYLRAKSFFDVALKSSPTERNGGQDNCRAANFREGLNLQEGEFLLQALNGFVLVVTTDALVFYASSTIQDYLGFQQSDVIHQSVYELIHTEDRAEFQRQLHWALNPSQCTESGQGIEEATGLPQTVVCYNPDQIPPENSPLMERCFICRLRCLLDNSSGFLAMNFQGKLKYLHGQKKKGKDGSILPPQLALFAIATPLQPPSILEIRTKNFIFRTKHKLDFTPIGCDAKGRIVLGYTEAELCTR... | D | 1.D | c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 | W62 | 1.K | true | false | 252.093903 | false | 1 | 1 |
8qlr__1__1.B__1.F | train | 8qlr | X-RAY DIFFRACTION | 1.85 | true | MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH | B | 1.B | Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1 | VYN | 1.F | true | false | 508.198975 | true | 1 | 1 |
8qmz__1__1.A__1.E_1.I | train | 8qmz | X-RAY DIFFRACTION | 1.47 | true | MGSSHHHHHHSSGLVPRGSHMASMLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRG... | A | 1.A | Cc1ccc(S(=O)(=O)N2C[C@H]3CC(C(=O)NCc4ccc(Cl)cc4Cl)C[C@H]3C2)cc1 | W6O | 1.E | true | false | 466.08847 | false | 1 | 2 |
8qmx__1__1.A__1.C_1.D_1.F | train | 8qmx | X-RAY DIFFRACTION | 1.4 | true | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQG... | A | 1.A | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | FMN | 1.C | true | false | 456.104614 | true | 1 | 3 |
8qmx__1__1.A__1.C_1.D_1.F | train | 8qmx | X-RAY DIFFRACTION | 1.4 | true | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQG... | A | 1.A | NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=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)CCC1 | 5J8 | 1.D | true | false | 747.10675 | true | 1 | 3 |
8qmx__2__1.B__1.G_1.H | train | 8qmx | X-RAY DIFFRACTION | 1.4 | true | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQG... | B | 1.B | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | FMN | 1.G | true | false | 456.104614 | true | 1 | 2 |
8qmx__2__1.B__1.G_1.H | train | 8qmx | X-RAY DIFFRACTION | 1.4 | true | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQG... | B | 1.B | NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=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)CCC1 | 5J8 | 1.H | true | false | 747.10675 | true | 1 | 2 |
8qmz__4__1.D__1.S_1.W | train | 8qmz | X-RAY DIFFRACTION | 1.47 | true | MGSSHHHHHHSSGLVPRGSHMASMLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRG... | D | 1.D | Cc1ccc(S(=O)(=O)N2C[C@H]3CC(C(=O)NCc4ccc(Cl)cc4Cl)C[C@H]3C2)cc1 | W6O | 1.S | true | false | 466.08847 | false | 1 | 2 |
8qmz__2__1.B__1.J_1.M | train | 8qmz | X-RAY DIFFRACTION | 1.47 | true | MGSSHHHHHHSSGLVPRGSHMASMLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRG... | B | 1.B | Cc1ccc(S(=O)(=O)N2C[C@H]3CC(C(=O)NCc4ccc(Cl)cc4Cl)C[C@H]3C2)cc1 | W6O | 1.J | true | false | 466.08847 | false | 1 | 2 |
8qmz__3__1.C__1.P_1.Q | train | 8qmz | X-RAY DIFFRACTION | 1.47 | true | MGSSHHHHHHSSGLVPRGSHMASMLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRG... | C | 1.C | Cc1ccc(S(=O)(=O)N2C[C@H]3CC(C(=O)NCc4ccc(Cl)cc4Cl)C[C@H]3C2)cc1 | W6O | 1.P | true | false | 466.08847 | false | 1 | 2 |
8qn0__1__1.A__1.C_1.F | train | 8qn0 | X-RAY DIFFRACTION | 1.49 | true | MGSSHHHHHHSSGLVPRGSHMASMLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRG... | A | 1.A | Cc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)NCc4ccc(Cl)cc4Cl)C[C@H]3C2)cc1 | WJ5 | 1.C | true | false | 467.08371 | false | 1 | 2 |
8qn3__2__1.B__1.G_1.H | train | 8qn3 | X-RAY DIFFRACTION | 1.75 | true | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQG... | B | 1.B | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | FMN | 1.G | true | false | 456.104614 | false | 1 | 2 |
8qn3__2__1.B__1.G_1.H | train | 8qn3 | X-RAY DIFFRACTION | 1.75 | true | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQG... | B | 1.B | NC(=O)[C@H]1C=CCN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C1 | WI6 | 1.H | true | false | 667.140442 | false | 1 | 2 |
8qn0__2__1.B__1.G | train | 8qn0 | X-RAY DIFFRACTION | 1.49 | true | MGSSHHHHHHSSGLVPRGSHMASMLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRG... | B | 1.B | Cc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)NCc4ccc(Cl)cc4Cl)C[C@H]3C2)cc1 | WJ5 | 1.G | true | false | 467.08371 | false | 1 | 1 |
8qns__1__1.A__1.I_1.J | train | 8qns | X-RAY DIFFRACTION | 3.206 | true | MGLSPEEKQRRAIASATEGGSVPQIRAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVLTGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGIEVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGRLLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGF... | 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.I | true | false | 785.157104 | false | 1 | 2 |
8qns__1__1.A__1.I_1.J | train | 8qns | X-RAY DIFFRACTION | 3.206 | true | MGLSPEEKQRRAIASATEGGSVPQIRAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVLTGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGIEVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGRLLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGF... | 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.J | true | false | 663.109131 | false | 1 | 2 |
8qns__3__1.C__1.M_1.N | train | 8qns | X-RAY DIFFRACTION | 3.206 | true | MGLSPEEKQRRAIASATEGGSVPQIRAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVLTGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGIEVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGRLLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGF... | C | 1.C | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.M | true | false | 785.157104 | false | 1 | 2 |
8qns__3__1.C__1.M_1.N | train | 8qns | X-RAY DIFFRACTION | 3.206 | true | MGLSPEEKQRRAIASATEGGSVPQIRAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVLTGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGIEVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGRLLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGF... | C | 1.C | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.N | true | false | 663.109131 | false | 1 | 2 |
8qow__1__1.A__1.B_1.H | train | 8qow | X-RAY DIFFRACTION | 2.35 | true | GPGPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLN... | A | 1.A | [Zn+2] | ZN | 1.B | false | false | 63.928043 | false | 1 | 2 |
8qow__1__1.A__1.B_1.H | train | 8qow | X-RAY DIFFRACTION | 2.35 | true | GPGPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLN... | A | 1.A | N[C@H](CO)Cn1ccc(-c2ccc(Oc3ncc(-c4ccn[nH]4)cc3F)cc2)n1 | WID | 1.H | true | false | 394.155365 | false | 1 | 2 |
8qoa__1__1.CB__1.BC | train | 8qoa | ELECTRON MICROSCOPY | 2 | true | PSEKGYRIDYAHFTPQAKFSTPVWISQAQGIRAG | CB | 1.CB | O=C(O)[C@@H]1CCCN1 | PRO | 1.BC | true | false | 115.063332 | false | 1 | 1 |
8qn3__1__1.A__1.C_1.D_1.E | train | 8qn3 | X-RAY DIFFRACTION | 1.75 | true | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQG... | A | 1.A | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | FMN | 1.C | true | false | 456.104614 | false | 1 | 3 |
8qn3__1__1.A__1.C_1.D_1.E | train | 8qn3 | X-RAY DIFFRACTION | 1.75 | true | HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQG... | A | 1.A | NC(=O)[C@H]1C=CCN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C1 | WI6 | 1.E | true | false | 667.140442 | false | 1 | 3 |
8qoa__1__1.K_1.N__1.JB_1.X | train | 8qoa | ELECTRON MICROSCOPY | 2 | true | MPRRRVIGQRKILPDPKFGSELLAKFVNILMVDGKKSTAESIVYSALETLAQRSGKSELEAFEVALENVRPTVEVKSRRVGGSTYQVPVEVRPVRRNALAMRWIVEAARKRGDKSMALRLANELSDAAENKGTAVKKREDVHRMAEANKAFAHYRWLSLRSFSHQAGASSKQPALGYLN | K | 1.K | N=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=N)[nH]c4=O)O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[n... | G-C-U-G-G-C-C-C-U | 1.X | true | false | 2,867.358154 | false | 2 | 2 |
8qoa__1__1.K_1.N__1.JB_1.X | train | 8qoa | ELECTRON MICROSCOPY | 2 | true | MATVNQLVRKPRARKVAKSNVPALEACPQKRGVCTRVYTTTPKKPNSALRKVCRVRLTNGFEVTSYIGGEGHNLQEHSVILIRGGRVKXLPGVRYHTVRGALDCSGVKDRKQARSKYGVKRPKA | N | 1.N | N=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=N)[nH]c4=O)O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[n... | G-C-U-G-G-C-C-C-U | 1.X | true | false | 2,867.358154 | false | 2 | 2 |
8qns__4__1.D__1.O_1.P | train | 8qns | X-RAY DIFFRACTION | 3.206 | true | MGLSPEEKQRRAIASATEGGSVPQIRAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVLTGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGIEVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGRLLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGF... | D | 1.D | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.O | true | false | 785.157104 | false | 1 | 2 |
8qns__4__1.D__1.O_1.P | train | 8qns | X-RAY DIFFRACTION | 3.206 | true | MGLSPEEKQRRAIASATEGGSVPQIRAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVLTGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGIEVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGRLLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGF... | 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.P | true | false | 663.109131 | false | 1 | 2 |
8qph__1__1.A__1.B_1.C | train | 8qph | X-RAY DIFFRACTION | 1.34 | true | MENSARQVAQDTRELHLLQHIKSDQSYIYVFVFLYYRDHSVRVWKLTNPVSISETLDYDDLINNVNRCKSAREPAIYYREGITGNDAGDSIIDKAYCEPVSFMIVACGDVDIQTIEVNIQGYDEIEGVGILDSNVTPPYAITATKFERKTSGGYIFYTYCGLFGHGDRGHPTMAVGVEKKNRNAFGRMHPMYVAANYKRRNFWAKKDWWFPTEGQMVEQFIKQQSIPYVTADNVMIAPCVREIRHHAHY | A | 1.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GTP | 1.B | true | false | 522.990662 | false | 1 | 2 |
8qph__1__1.A__1.B_1.C | train | 8qph | X-RAY DIFFRACTION | 1.34 | true | MENSARQVAQDTRELHLLQHIKSDQSYIYVFVFLYYRDHSVRVWKLTNPVSISETLDYDDLINNVNRCKSAREPAIYYREGITGNDAGDSIIDKAYCEPVSFMIVACGDVDIQTIEVNIQGYDEIEGVGILDSNVTPPYAITATKFERKTSGGYIFYTYCGLFGHGDRGHPTMAVGVEKKNRNAFGRMHPMYVAANYKRRNFWAKKDWWFPTEGQMVEQFIKQQSIPYVTADNVMIAPCVREIRHHAHY | A | 1.A | [Mg+2] | MG | 1.C | false | false | 23.983944 | false | 1 | 2 |
8qpr__1__1.A_1.B_1.C__1.I | train | 8qpr | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | 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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.I | true | true | 554.2323 | false | 3 | 1 |
8qpr__1__1.A_1.B_1.C__1.I | train | 8qpr | ELECTRON MICROSCOPY | null | true | QSVLTQPPSASGSPGQSVTISCTGTSNDVGGYNYVSWYQHHPGKAPKLMIYEVTKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCNSYAGSNNWVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS | B | 1.B | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.I | true | true | 554.2323 | false | 3 | 1 |
8qpr__1__1.A_1.B_1.C__1.I | train | 8qpr | ELECTRON MICROSCOPY | null | true | QVQLVQSGAEVKKPGASVKVSCRASGYTFTGYYIHWVRQAPGQGLEWMGWSSPISGATNYTQKFQGRVTLTTDTSINTAYMELSRLRPDDTAVYYCARDIAFAIVTGSLDPWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKTH | 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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.I | true | true | 554.2323 | false | 3 | 1 |
8qns__2__1.B__1.K_1.L | train | 8qns | X-RAY DIFFRACTION | 3.206 | true | MGLSPEEKQRRAIASATEGGSVPQIRAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVLTGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGIEVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGRLLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGF... | B | 1.B | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.K | true | false | 785.157104 | false | 1 | 2 |
8qns__2__1.B__1.K_1.L | train | 8qns | X-RAY DIFFRACTION | 3.206 | true | MGLSPEEKQRRAIASATEGGSVPQIRAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVLTGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGIEVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGRLLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGF... | B | 1.B | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.L | true | false | 663.109131 | false | 1 | 2 |
8qnz__1__1.A_1.B__1.L | train | 8qnz | X-RAY DIFFRACTION | 1.53 | true | MHHHHHHSAGENLYFQGKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | A | 1.A | CCCCO | 1BO | 1.L | true | false | 74.073166 | false | 2 | 1 |
8qpn__1__1.A__1.B_1.I | train | 8qpn | X-RAY DIFFRACTION | 2 | true | GPGPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLN... | A | 1.A | [Zn+2] | ZN | 1.B | false | false | 63.928043 | true | 1 | 2 |
8qpn__1__1.A__1.B_1.I | train | 8qpn | X-RAY DIFFRACTION | 2 | true | GPGPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLN... | A | 1.A | N[C@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1 | WSL | 1.I | true | false | 364.085083 | true | 1 | 2 |
8qpe__1__1.G_1.K_1.L_1.S__1.N | train | 8qpe | ELECTRON MICROSCOPY | null | true | MANRTVKDAHSIHGTNPQYLVEKIIRTRIYESKYWKEECFGLTAELVVDKAMELRFVGGVYGGNIKPTPFLCLTLKMLQIQPEKDIIVEFIKNEDFKYVRMLGALYMRLTGTAIDCYKYLEPLYNDYRKIKSQNRNGEFELMHVDEFIDELLHSERVCDIILPRLQKRYVLEEAEQLEPRVSALEEDMDDVESSEEEEEEDEKLERVPSPDHRRRSYRDLDKPRRSPTLRYRRSRSRSPRRRSRSPKRRSPSPRRERHRSKSPRRHRSRSRDRRHRSRSKSPGHHRSHRHRSHSKSPERSKKSHKKSRRGNE | G | 1.G | Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)nc(N)[nH]c65)O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)=O)[C@@H](O)[C@H]3O)c2[nH]1 | A-A-G-G | 1.N | true | false | 1,348.199951 | false | 4 | 1 |
8qpe__1__1.G_1.K_1.L_1.S__1.N | train | 8qpe | ELECTRON MICROSCOPY | null | true | MADYWKSQPKKFCDYCKCWIADNRPSVEFHERGKNHKENVAKRISEIKQKSLDKAKEEEKASKEFAAMEAAALKAYQEDLKRLGLESEILEPSITPVTSTIPPTSTSNQQKEKKEKKKRKKDPSKGRWVEGITSEGYHYYYDLISGASQWEKPEGFQGDLKKTAVKTVWVEGLSEDGFTYYYNTETGESRWEKPDDFIPHTSDLPSSKVNENSLGTLDESKSSDSHSDSDGEQEAEEGGVSTETEKPKIKFKEKNKNSDGGSDPETQKEKSIQKQNSLGSNEEKSKTLKKSNPYGEWQEIKQEVESHEEVDLELPSTENE... | K | 1.K | Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)nc(N)[nH]c65)O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)=O)[C@@H](O)[C@H]3O)c2[nH]1 | A-A-G-G | 1.N | true | false | 1,348.199951 | false | 4 | 1 |
8qpe__1__1.G_1.K_1.L_1.S__1.N | train | 8qpe | ELECTRON MICROSCOPY | null | true | MASGSGTKNLDFRRKWDKDEYEKLAEKRLTEEREKKDGKPVQPVKRELLRHRDYKVDLESKLGKTIVITKTTPQSEMGGYYCNVCDCVVKDSINFLDHINGKKHQRNLGMSMRVERSTLDQVKKRFEVNKKKMEEKQKDYDFEERMKELREEEEKAKAYKKEKQKEKKRRAEEDLTFEEDDEMAAVMGFSGFGSTKKSY | L | 1.L | Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)nc(N)[nH]c65)O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)=O)[C@@H](O)[C@H]3O)c2[nH]1 | A-A-G-G | 1.N | true | false | 1,348.199951 | false | 4 | 1 |
8qpe__1__1.G_1.K_1.L_1.S__1.N | train | 8qpe | ELECTRON MICROSCOPY | null | true | MAGVFPYRGPGNPVPGPLAPLPDYMSEEKLQEKARKWQQLQAKRYAEKRKFGFVDAQKEDMPPEHVRKIIRDHGDMTNRKFRHDKRVYLGALKYMPHAVLKLLENMPMPWEQIRDVPVLYHITGAISFVNEIPWVIEPVYISQWGSMWIMMRREKRDRRHFKRMRFPPFDDEEPPLDYADNILDVEPLEAIQLELDPEEDAPVLDWFYDHQPLRDSRKYVNGSTYQRWQFTLPMMSTLYRLANQLLTDLVDDNYFYLFDLKAFFTSKALNMAIPGGPKFEPLVRDINLQDEDWNEFNDINKIIIRQPIRTEYKIAFPYLY... | S | 1.S | Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)nc(N)[nH]c65)O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)=O)[C@@H](O)[C@H]3O)c2[nH]1 | A-A-G-G | 1.N | true | false | 1,348.199951 | false | 4 | 1 |
8qpr__1__1.A__1.D | train | 8qpr | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.D | true | true | 408.174408 | false | 1 | 1 |
8qpr__1__1.A__1.E | train | 8qpr | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.E | true | true | 408.174408 | false | 1 | 1 |
8qpr__1__1.A__1.H | train | 8qpr | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | 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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.H | true | true | 554.2323 | false | 1 | 1 |
8qpr__1__1.A__1.F | train | 8qpr | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.F | true | true | 408.174408 | false | 1 | 1 |
8qpr__1__1.A__1.G | train | 8qpr | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | 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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.G | true | true | 554.2323 | false | 1 | 1 |
8qq0__1__1.A__1.E | train | 8qq0 | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.E | true | true | 408.174408 | false | 1 | 1 |
8qq0__1__1.A__1.D | train | 8qq0 | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | A | 1.A | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG | 1.D | true | true | 408.174408 | false | 1 | 1 |
8qq0__1__1.A_1.B_1.C__1.H | train | 8qq0 | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | 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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.H | true | true | 554.2323 | false | 3 | 1 |
8qq0__1__1.A_1.B_1.C__1.H | train | 8qq0 | ELECTRON MICROSCOPY | null | true | QSALTQPPSASGSPGQSVTISCTGTRSDVDGYNYVSWYQQHPGKAPKLMIYEVTKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYAGINNWVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS | B | 1.B | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.H | true | true | 554.2323 | false | 3 | 1 |
8qq0__1__1.A_1.B_1.C__1.H | train | 8qq0 | ELECTRON MICROSCOPY | null | true | EVQLVQSGAEVKKPGASVKVSCKASGYTFTDHYIHWVRQAPGQGLEWMGWINPNSGGTNYTQKFKGRVTLTRDRSISTAYMDLSRLRSDDTAVYYCAKDVPPYIVSGWLDCWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKTH | 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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.H | true | true | 554.2323 | false | 3 | 1 |
8qq0__1__1.A__1.F | train | 8qq0 | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | 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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.F | true | true | 554.2323 | false | 1 | 1 |
8qq0__1__1.A__1.G | train | 8qq0 | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | 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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | NAG-NAG-FUC | 1.G | true | true | 554.2323 | false | 1 | 1 |
8qq1__2__1.B__1.M | train | 8qq1 | X-RAY DIFFRACTION | 1.941 | true | QKISFPYLGKITHLKRLNHDTREIQIHLSRPFNYQSGQFAFLKIFQEGFESAPHPFSISGGHGQTLYFTVKTSGDHTKNIYDNLQAGSKVTLDRAYGHMIIEEGRENQVWIAGGIGITPFISYIREHPILDKQVHFYYSFRGDENAVYLDLLRNYAQKNPNFELHLIDSTKDGYLNFEQKEVPEHATVYMCGPISMMKALAKQIKKQNPKTELIYEGWKFK | B | 1.B | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.M | true | false | 785.157104 | false | 1 | 1 |
8qq0__1__1.A__1.I | train | 8qq0 | ELECTRON MICROSCOPY | null | true | MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRV... | A | 1.A | 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 |
8qq1__3__1.C__1.X | train | 8qq1 | X-RAY DIFFRACTION | 1.941 | true | QKISFPYLGKITHLKRLNHDTREIQIHLSRPFNYQSGQFAFLKIFQEGFESAPHPFSISGGHGQTLYFTVKTSGDHTKNIYDNLQAGSKVTLDRAYGHMIIEEGRENQVWIAGGIGITPFISYIREHPILDKQVHFYYSFRGDENAVYLDLLRNYAQKNPNFELHLIDSTKDGYLNFEQKEVPEHATVYMCGPISMMKALAKQIKKQNPKTELIYEGWKFK | C | 1.C | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.X | true | false | 785.157104 | false | 1 | 1 |
8qq5__3__1.C__1.G | train | 8qq5 | X-RAY DIFFRACTION | 2.5 | true | GSKISFPYLGKITHLKRLNHDTREIQIHLSRPFNYQSGQFAFLKIFQEGFESAPHPFSISGGHGQTLYFTVKTSGDHTKNIYDNLQAGSKVTLDRAYGHMIIEEGRENQVWIAGGIGITPFISYIREHPILDKQVHFYYSFRGDENAVYLDLLRNYAQKNPNFELHLIDSTKDGYLNFEQKEVPEHATVYMCGPISMMKALAKQIKKQNPKTELIYEGFKFK | C | 1.C | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | FAD | 1.G | true | false | 785.157104 | false | 1 | 1 |
8qq4__1__1.A__1.B_1.I | train | 8qq4 | X-RAY DIFFRACTION | 1.6 | true | GPGPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLN... | A | 1.A | [Zn+2] | ZN | 1.B | false | false | 63.928043 | true | 1 | 2 |
8qq4__1__1.A__1.B_1.I | train | 8qq4 | X-RAY DIFFRACTION | 1.6 | true | GPGPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLN... | A | 1.A | N[C@@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1 | WEE | 1.I | true | false | 364.085083 | true | 1 | 2 |
8qq7__1__1.A__1.B | train | 8qq7 | X-RAY DIFFRACTION | 3.62 | true | MEFSMKSVKGLLFIIASFILTLLTWMNTSPQFMIPGLALTSLSLTFILATRLPLLESWFHSLEKVYTVHKFTAFLSIILLIFHNFSMGGLWGSRLAAQFGNLAIYIFASIILVAYLGKYIQYEAWRWIHRLVYLAYILGLFHIYMIMGNRLLTFNLLSFLVGSYALLGLLAGFYIIFLYQKISFPYLGKITHLKRLNHDTREIQIHLSRPFNYQSGQFAFLKIFQEGFESAPHPFSISGGHGQTLYFTVKTSGDHTKNIYDNLQAGSKVTLDRAYGHMIIEEGRENQVWIAGGIGITPFISYIREHPILDKQVHFYYSFR... | A | 1.A | Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2 | FDA | 1.B | true | false | 787.172791 | false | 1 | 1 |
8qq7__1__1.A__1.C | train | 8qq7 | X-RAY DIFFRACTION | 3.62 | true | MEFSMKSVKGLLFIIASFILTLLTWMNTSPQFMIPGLALTSLSLTFILATRLPLLESWFHSLEKVYTVHKFTAFLSIILLIFHNFSMGGLWGSRLAAQFGNLAIYIFASIILVAYLGKYIQYEAWRWIHRLVYLAYILGLFHIYMIMGNRLLTFNLLSFLVGSYALLGLLAGFYIIFLYQKISFPYLGKITHLKRLNHDTREIQIHLSRPFNYQSGQFAFLKIFQEGFESAPHPFSISGGHGQTLYFTVKTSGDHTKNIYDNLQAGSKVTLDRAYGHMIIEEGRENQVWIAGGIGITPFISYIREHPILDKQVHFYYSFR... | 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 | 1 |
8qqc__1__2.A__2.B_2.C | train | 8qqc | X-RAY DIFFRACTION | 1.3 | true | MENSARQVAQDTRELHLLQHIKSDQSYIYVFVFLYYRDHSVRVWKLTNPVSISETLDYDDLINNVNRCKSAREPAIYYREGITGNDAGDSIIDKAYCEPVSFMIVACGDVDIQTIEVNIQGYDEIEGVGILDSNVTPPYAITATKFERKTSGGYIFYTYCGLFGHGDRGHPTMAVGVEKKNRNAFGRMHPMYVAANYKRRNFWAKKDWWFPTEGQMVEQFIKQQSIPYVTADNVMIAPCVREIRHHAHY | A | 2.A | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GTP | 2.B | true | false | 522.990662 | false | 1 | 2 |
8qqc__1__2.A__2.B_2.C | train | 8qqc | X-RAY DIFFRACTION | 1.3 | true | MENSARQVAQDTRELHLLQHIKSDQSYIYVFVFLYYRDHSVRVWKLTNPVSISETLDYDDLINNVNRCKSAREPAIYYREGITGNDAGDSIIDKAYCEPVSFMIVACGDVDIQTIEVNIQGYDEIEGVGILDSNVTPPYAITATKFERKTSGGYIFYTYCGLFGHGDRGHPTMAVGVEKKNRNAFGRMHPMYVAANYKRRNFWAKKDWWFPTEGQMVEQFIKQQSIPYVTADNVMIAPCVREIRHHAHY | A | 2.A | [Mg+2] | MG | 2.C | false | false | 23.983944 | false | 1 | 2 |
8qq3__1__1.B_1.D__1.G_1.H | train | 8qq3 | X-RAY DIFFRACTION | 1.6 | true | MASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ | B | 1.B | O=C1N[C@H]2[C@H](CS[C@H]2CCCCNC2CCC(C(=O)Nc3cccc4cccnc34)(C(=O)Nc3cccc4cccnc34)CC2)N1 | WKF | 1.G | true | false | 637.283508 | false | 2 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.