Structure of PDB 6s52 Chain A Binding Site BS01 |
| >6s52 Chain A (length=810) Species: 9986 (Oryctolagus cuniculus)
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRD
HLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEA
TYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRY
EFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQ
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVL
DRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNF
DAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTN
HTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLR
RMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEP
HKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVD
DEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQ
LLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAI
GDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGT
GNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGY
NAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFAD
YEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWG
VEPSRQRLPA |
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| Ligand ID | KVN |
| InChI | InChI=1S/C13H16N4O5/c18-6-8-9(19)10(20)11(21)13(22-8)17-15-12(14-16-17)7-4-2-1-3-5-7/h1-5,8-11,13,18-21H,6H2/t8-,9-,10+,11-,13-/m1/s1 |
| InChIKey | DNXJDWRGEZLNKO-BZNQNGANSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2nnc(n2)c3ccccc3 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)c2nnn(n2)C3C(C(C(C(O3)CO)O)O)O | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)c2nnn(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | | CACTVS 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2nnc(n2)c3ccccc3 |
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| Formula | C13 H16 N4 O5 |
| Name | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol |
| ChEMBL | CHEMBL4640451 |
| DrugBank | |
| ZINC |
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| PDB chain | 6s52 Chain A Residue 901
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| PDB | 6s52 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 | 2.37 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 H315 H351 T352 N458 E646 S648 G649 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=162.3uM |
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