Structure of PDB 6s7q Chain B Binding Site BS01 |
| >6s7q Chain B (length=497) Species: 158 (Treponema denticola)
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DALILTGKPLSLEDVYSVAYNNRQVKISDDAEERVKKARQILFDMAAEGK
PVYGLNRGVGWNKDKEFDEDFFATYNRNLLNSHCLGVKPYHPDEQVRAIL
LLRLNKALTGHTGISAELLHHYRDFLNYGIHPRIPMRSSIGEGDITTLSH
IGLAFIGEEDVSFNGEIMNSKKAMEKAGLKPAKLGPKDGLSIVSCNAQGE
AMTAIVLKEIEDLVYMSNLIFCLSLEGLNGVVQSLREDVNAVRGIKGQIK
AAEMCREFLKGSFLYDPDPERALQDPLSFRCAHSVNGTMYDAMDYVREQL
LTTMNTTDDNPCIIIDEHSSFVSANFEITSLAIGVEMLATALSHLSKTSC
YRMIKLADPSFTKLNRFLTPQDVKTIAFGTIQKTFTMLDTQNRGLANPSS
MDFYSLAGTIEDHASNLPLACYKIFQMLDNIRYIIGIEAMHAAQAIDLRG
NKKLGEGTKKAYSLIREVLPFYNEDRNISRDIETMYEFIKSKKLLNI |
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| Ligand ID | KZ5 |
| InChI | InChI=1S/C8H13N3O5S/c1-11(2)6(7(12)13)3-5-4-9-8(10-5)17(14,15)16/h4,6H,3H2,1-2H3,(H,9,10)(H,12,13)(H,14,15,16)/t6-/m0/s1 |
| InChIKey | OQJDKDQHBPCLDD-LURJTMIESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CN(C)[C@@H](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O | | OpenEye OEToolkits 2.0.7 | CN(C)[C@@H](Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O | | CACTVS 3.385 | CN(C)[CH](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O | | OpenEye OEToolkits 2.0.7 | CN(C)C(Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O |
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| Formula | C8 H13 N3 O5 S |
| Name | (2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6s7q Chain C Residue 501
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