Structure of PDB 4f79 Chain A Binding Site BS01 |
| >4f79 Chain A (length=478) Species: 1309 (Streptococcus mutans)
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AMSKLPENFLWGGAVAAHQLEGGWQEGGKGISVADVMTAGRHGVAREITA
GVLEGKYYPNHEAIDFYHHYKEDVKLFAEMGFKCFRTSIAWTRIFPKGDE
AEPNEAGLQFYDDLFDECLKYGIEPVVTLSHFELPYHLVTEYGGFTNRKV
IDFFVHFAEVCFRRYKDKVKYWMTFNEINNQANYQEDFAPFTNSGIVYKE
GDDREAIMYQAAHYELVASARAVKIGHAINPNLNIGCMVAMCPIYPATCN
PKDILMAQKAMQKRYYFADVHVHGFYPEHIFKYWERKAIKVDFTERDKKD
LFEGTVDYIGFSYYMSFVIDAHRENNPYYDYLETEDLVKNPYVKASDWDW
QIDPQGLRYALNWFTDMYHLPLFIVQNGFGAIDQVEADGMVHDDYRIDYL
GAHIKEMIKAVDEDGVELMGYTPWGCIDLVSAGTGEMRKRYGFIYVDKDD
EGKGTLKRSPKLSFNWYKEVIASNGDDI |
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| Ligand ID | P53 |
| InChI | InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1 |
| InChIKey | FSJKOMDYZYBBLV-UJPOAAIJSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O | | OpenEye OEToolkits 1.7.6 | c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O | | CACTVS 3.370 | OCc1ccccc1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O | | CACTVS 3.370 | OCc1ccccc1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O | | ACDLabs 12.01 | O=P(O)(O)OCC2OC(Oc1c(cccc1)CO)C(O)C(O)C2O |
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| Formula | C13 H19 O10 P |
| Name | 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside;
Salicin-6-phosphate;
2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucoside;
2-(hydroxymethyl)phenyl 6-O-phosphono-D-glucoside;
2-(hydroxymethyl)phenyl 6-O-phosphono-glucoside |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000004097049
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| PDB chain | 4f79 Chain A Residue 501
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