Structure of PDB 6s4r Chain A Binding Site BS01 |
| >6s4r Chain A (length=809) Species: 9986 (Oryctolagus cuniculus)
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRD
HLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEA
TYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRY
EFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQ
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVL
DRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFD
AFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNH
TVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRR
MSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPH
KFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDD
EAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQL
LNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIG
DVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTG
NMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYN
AQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADY
EEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGV
EPSRQRLPA |
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| Ligand ID | KVH |
| InChI | InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)13-9-26-19(20-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18+/m1/s1 |
| InChIKey | FZKCJLOBYMCTSR-SFFUCWETSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3ccc4ccccc4c3 | | OpenEye OEToolkits 2.0.7 | c1ccc2cc(ccc2c1)c3nc(cs3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | | OpenEye OEToolkits 2.0.7 | c1ccc2cc(ccc2c1)c3nc(cs3)C4C(C(C(C(O4)CO)O)O)O | | CACTVS 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccc4ccccc4c3 |
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| Formula | C19 H19 N O5 S |
| Name | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol |
| ChEMBL | CHEMBL4648992 |
| DrugBank | |
| ZINC |
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| PDB chain | 6s4r Chain A Residue 901
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| PDB | 6s4r The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. |
| Resolution | 2.3 Å |
Binding residue
(original residue number in PDB) | G135 L136 N282 N284 H341 H377 T378 N484 E672 S674 G675 |
Binding residue
(residue number reindexed from 1) | G124 L125 N265 N267 H314 H350 T351 N457 E645 S647 G648 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=26.2uM |
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