Structure of PDB 1j0n Chain A Binding Site BS01 |
| >1j0n Chain A (length=752) Species: 84635 (Bacillus sp. GL1)
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SDEFDALRIKWATLLTGGPALDPADSDIAARTDKLAQDANDYWEDMDLSS
SRTYIWYALRGNGTSDNVNAVYERLRTMALAATTVGSSLYGNADLKEDIL
DALDWLYVNSYNSTRSRSAYNWWHWQLGIPMSLNDTAVLLYDDISAARMA
TYMDTIDYFTPSIGLTGANRAWQAIVVGVRAVIVKDAVKLAAARNGLSGT
GIFPYATGGDGFYADGSFVQHTTFAYTGGYGSSVLETTANLMYLLSGSTW
SVSDPNQSNVWQWIYEAYRPLLYKGAMMDMVRGREISRSYAQDHAVGHGI
VASIVRLAQFAPAPHAAAFKQIAKRVIQEDTFSSFYGDVSTDTIRLAKAI
VDDPSIAPAAAPNLYKQYAAMDRAVLQRPGFALGLALYSTRISSYESINS
ENGRGWYTGAGATYLYNQDLAQYSEDYWPTVDAYRIPGTTVASGTPIASG
TGTSSWTGGVSLAGQYGASGMDLSYGAYNLSARKSWFMFDDEIVALGSGI
SSTAGIPIETVVDNRKLNGAGDNAWTANGAALSTGLGVAQTLTGVNWVHL
AGNTADGSDIGYYFPGGATLQTKREARTGTWKQINNRPATPSTAVTRNYE
TMWIDHGTNPSGASYGYVLLPNKTSAQVGAYAADPAIEIVVNTSGVQSVK
EKTLGLVGANFWTDTTQTADLITSNKKASVMTREIADERLEASVSDPTQA
NNGTIAIELARSAEGYSADPGITVTQLAPTIKFTVNVNGAKGKSFHASFQ
LG |
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| Ligand ID | CEG |
| InChI | InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1 |
| InChIKey | QVVFNJUJKXWFAU-GLPGPYIRSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O | | OpenEye OEToolkits 1.5.0 | C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)O)C(=O)O | | CACTVS 3.341 | C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O | | CACTVS 3.341 | C[C@@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1)C(O)=O | | ACDLabs 10.04 | O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C |
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| Formula | C9 H14 O8 |
| Name | 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose;
4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE;
4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucose;
4,6-O-[(1S)-1-carboxyethylidene]-D-glucose;
4,6-O-[(1S)-1-carboxyethylidene]-glucose |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058633126
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| PDB chain | 1j0n Chain A Residue 780
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