Structure of PDB 1j12 Chain A Binding Site BS01 |
| >1j12 Chain A (length=516) Species: 1396 (Bacillus cereus)
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AVNGKGMNPDYKAYLMAPLKKIPEVTNWETFENDLRWAKQNGFYAITVDF
WWGDMEKNGDQQFDFSYAQRFAQSVKNAGMKMIPIISTHQCGGNVGDDCN
VPIPSWVWNQKSDDSLYFKSETGTVNKETLNPLASDVIRKEYGELYTAFA
AAMKPYKDVIAKIYLSGGPAGELRYPSYTTSDGTGYPSRGKFQAYTEFAK
SKFRLWVLNKYGSLNEVNKAWGTKLISELAILPPSDGEQFLMNGYLSMYG
KDYLEWYQGILENHTKLIGELAHNAFDTTFQVPIGAKIAGVHWQYNNPTI
PHGAEKPAGYNDYSHLLDAFKSAKLDVTFTCLEMTDKGSYPEYSMPKTLV
QNIATLANEKGIVLNGENALSIGNEEEYKRVAEMAFNYNFAGFTLLRYQD
VMYNNSLMGKFKDLLGVTPVMQTIVVKNVPTTIGDTVYITGNRAELGSWD
TKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQ
SWNPVPLKTTSHTSSW |
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| Ligand ID | EBG |
| InChI | InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1 |
| InChIKey | RZSIARIQGABJJE-DLXYEPTOSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | OC[C@H]1O[C@H](OCC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O | | OpenEye OEToolkits 1.5.0 | C1C(O1)CCOC2C(C(C(C(O2)CO)O)O)O | | CACTVS 3.341 | OC[CH]1O[CH](OCC[CH]2CO2)[CH](O)[CH](O)[CH]1O | | ACDLabs 10.04 | O(CCC1OC1)C2OC(C(O)C(O)C2O)CO | | OpenEye OEToolkits 1.5.0 | C1[C@@H](O1)CCO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
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| Formula | C10 H18 O7 |
| Name | 2-[(2S)-oxiran-2-yl]ethyl alpha-D-glucopyranoside;
2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN-3,4,5-TRIOL;
3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE;
2-[(2S)-oxiran-2-yl]ethyl alpha-D-glucoside;
2-[(2S)-oxiran-2-yl]ethyl D-glucoside;
2-[(2S)-oxiran-2-yl]ethyl glucoside |
| ChEMBL | |
| DrugBank | DB02645 |
| ZINC | ZINC000033821285
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| PDB chain | 1j12 Chain A Residue 601
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