Structure of PDB 2w66 Chain B Binding Site BS01 |
>2w66 Chain B (length=648) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)
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SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKK GMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYA LQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFY GKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFV WAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQK QAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNP SIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLG PVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTW KDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKA FKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFK LTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPG VKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMNLPLQVKA NRVLISPVEIELDAIYPGENIQINFRLSAGLQKAPVKFVRFFVLTIEK |
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Ligand ID | HQ6 |
InChI | InChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6-,7+,8-,9-/m1/s1 |
InChIKey | RJAFVDFBXXHCRJ-SYHAXYEDSA-N |
SMILES | Software | SMILES |
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ACDLabs 10.04 | O=C(NC1C(O)C(O)C(NCC1O)CO)C | OpenEye OEToolkits 1.6.1 | CC(=O)NC1C(CNC(C(C1O)O)CO)O | OpenEye OEToolkits 1.6.1 | CC(=O)N[C@H]1[C@@H](CN[C@@H]([C@H]([C@@H]1O)O)CO)O | CACTVS 3.352 | CC(=O)N[CH]1[CH](O)CN[CH](CO)[CH](O)[CH]1O | CACTVS 3.352 | CC(=O)N[C@H]1[C@H](O)CN[C@H](CO)[C@@H](O)[C@@H]1O |
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Formula | C9 H18 N2 O5 |
Name | N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide |
ChEMBL | CHEMBL541702 |
DrugBank | |
ZINC | ZINC000059124821
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PDB chain | 2w66 Chain B Residue 1716
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Enzyme Commision number |
3.2.1.169: protein O-GlcNAcase. |
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