Structure of PDB 2pyi Chain A Binding Site BS01 |
| >2pyi Chain A (length=807) Species: 9986 (Oryctolagus cuniculus)
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RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV
RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACD
EATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGI
RYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHT
SQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNGYIQAVLDR
NLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKNFDA
FPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHT
VLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRM
SLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHK
FQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDE
AFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLL
NCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGD
VVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGN
MKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNA
QEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYE
EYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVE
PSRQRLP |
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| Ligand ID | DL8 |
| InChI | InChI=1S/C16H20N4O6/c21-8-11-13(23)14(24)15(25)16(26-11)17-12(22)7-20-6-10(18-19-20)9-4-2-1-3-5-9/h1-6,11,13-16,21,23-25H,7-8H2,(H,17,22)/t11-,13-,14+,15-,16-/m1/s1 |
| InChIKey | NWFJPPOXTYDHDB-YMILTQATSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | | ACDLabs 10.04 | O=C(NC1OC(C(O)C(O)C1O)CO)Cn3nnc(c2ccccc2)c3 | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)c2cn(nn2)CC(=O)NC3C(C(C(C(O3)CO)O)O)O | | CACTVS 3.341 | OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O | | CACTVS 3.341 | OC[CH]1O[CH](NC(=O)Cn2cc(nn2)c3ccccc3)[CH](O)[CH](O)[CH]1O |
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| Formula | C16 H20 N4 O6 |
| Name | N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE |
| ChEMBL | CHEMBL1232257 |
| DrugBank | |
| ZINC | ZINC000016052408
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| PDB chain | 2pyi Chain A Residue 998
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| PDB | 2pyi Crystallographic and computational studies on 4-phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with alpha-D-glucose, N-acetyl-beta-D-glucopyranosylamine and N-benzoyl-N'-beta-D-glucopyranosyl urea binding. |
| Resolution | 1.88 Å |
Binding residue
(original residue number in PDB) | L136 N282 D283 N284 F286 H377 A383 V455 N484 E672 S674 G675 |
Binding residue
(residue number reindexed from 1) | L127 N263 D264 N265 F267 H349 A355 V427 N456 E644 S646 G647 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=179uM
PDBbind-CN: -logKd/Ki=3.75,Ki=179uM
BindingDB: Ki=180000nM |
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