Structure of PDB 2jjb Chain B Binding Site BS01 |
| >2jjb Chain B (length=493) Species: 83333 (Escherichia coli K-12)
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VTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQN
QSGFDLRHFVNVNFTLPKEGQSLREHIDGLWPVLTRSTENTEKWDSLLPL
PEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDTYG
HIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAYWM
DGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKSNP
NRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSLMF
KMEKILARASKAAGDNAMANQYETLANARQKGIEKYLWNDQQGWYADYDL
KSHKVRNQLTAAALFPLYVNAAAKDRANKMATATKTHLLQPGGLNTTSVK
SGQQWDAPNGWAPLQWVATEGLQNYGQKEVAMDISWHFLTNVQHTYDREK
KLVEKYDVSTTPLQDGFGWTNGVTLKMLDLICPKEQPCDNVPA |
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| Ligand ID | 3CU |
| InChI | InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1 |
| InChIKey | AXTGOJVKRHFYBT-XAZAIFFQSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)O)O | | CACTVS 3.341 | OC[CH]1[CH](O)[CH](O)[CH]2[CH](O)[CH](O)CN12 | | CACTVS 3.341 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12 | | OpenEye OEToolkits 1.5.0 | C1C(C(C2N1C(C(C2O)O)CO)O)O | | ACDLabs 10.04 | OC2C(O)C1N(C(C(O)C1O)CO)C2 |
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| Formula | C8 H15 N O5 |
| Name | CASUARINE;
(1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol |
| ChEMBL | CHEMBL1230107 |
| DrugBank | |
| ZINC |
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| PDB chain | 2jjb Chain B Residue 1545
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| Enzyme Commision number |
3.2.1.28: alpha,alpha-trehalase. |
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