Structure of PDB 1tqt Chain A Binding Site BS02 |
| >1tqt Chain A (length=1014) Species: 7227 (Drosophila melanogaster)
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CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHK
LKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAE
ISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLL
QLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTH
YSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPK
VCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYR
TNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQ
EYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDR
VLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKT
HVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSR
WPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSV
TDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLA
TYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRV
GNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFL
PNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLV
DIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYP
IPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQ
GVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLD
KFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLH
RTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPE
VCPMETAAYVSSHS |
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| Ligand ID | SSD |
| InChI | InChI=1S/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6+,7+,8+,9-,19+/m0/s1 |
| InChIKey | NYHLFUZUGSMDBR-ITGKUZSGSA-L |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | C1[C@H]([C@@H]([C@H]([S@@+]1C[C@@H]([C@@H](CO)OS([O-])([O-])[O-])O)CO)O)O | | CACTVS 3.341 | OC[C@@H](O[S]([O-])([O-])[O-])[C@@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO | | ACDLabs 10.04 | [O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1 | | OpenEye OEToolkits 1.5.0 | C1C(C(C([S+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O | | CACTVS 3.341 | OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO |
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| Formula | C9 H18 O9 S2 |
| Name | 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT;
DIASTEREOMER OF SALACINOL |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 1tqt Chain A Residue 1201
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