Structure of PDB 2wyn Chain A Binding Site BS01 |
| >2wyn Chain A (length=506) Species: 83333 (Escherichia coli K-12)
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VTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQN
QFDLRHFVNVNFTLPKYVPPEGQSLREHIDGLWPVLTRSTENTEKWDSLL
PLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDT
YGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAY
WMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKS
NPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSL
MFKMEKILARASKAAGDNAMANQYETLANARQKGIEKYLWNDQQGWYADY
DLKSHKVRNQLTAAALFPLYVNAAAKDRANKMATATKTHLLQPGGLNTTS
VKSGQQWDAPNGWAPLQWVATEGLQNYGQKEVAMDISWHFLTNVQHTYDR
EKKLVEKYDVSTTGTGGGGGEYPLQDGFGWTNGVTLKMLDLICPKEQPCD
NVPATR |
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| Ligand ID | LG9 |
| InChI | InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1 |
| InChIKey | WQQQECZSNNTNJJ-FJYMVOSHSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.352 | OC[CH]1[CH](O)CN2[CH](CO)[CH](O)[CH](O)[CH]12 | | OpenEye OEToolkits 1.6.1 | C1C(C(C2N1C(C(C2O)O)CO)CO)O | | OpenEye OEToolkits 1.6.1 | C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)CO)O | | ACDLabs 10.04 | OC2C(C1N(C(C(O)C1O)CO)C2)CO | | CACTVS 3.352 | OC[C@@H]1[C@@H](O)CN2[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12 |
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| Formula | C9 H17 N O5 |
| Name | (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL;
CASUARINE ANALOGUE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058649776
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| PDB chain | 2wyn Chain A Residue 1547
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| Enzyme Commision number |
3.2.1.28: alpha,alpha-trehalase. |
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