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Structure of PDB 6f3s Chain A Binding Site BS02

Receptor Information >6f3s Chain A (length=810) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRD HLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEA TYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRY EFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQ GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVL DRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNF DAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTN HTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLR RMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEP HKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVD DEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQ LLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAI GDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGT GNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGY NAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFAD YEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWG VEPSRQRLPA

Ligand information Ligand ID CKW InChI InChI=1S/C20H21N3O5/c24-10-14-15(25)16(26)17(27)18(28-14)20-21-19(22-23-20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-18,24-27H,10H2,(H,21,22,23)/t14-,15-,16+,17-,18-/m1/s1 InChIKey NIARDQNUDKGRGO-UYTYNIKBSA-N SMILES Software SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccccc4 OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2ccc(cc2)c3[nH]c(nn3)C4C(C(C(C(O4)CO)O)O)O OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2ccc(cc2)c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccccc4 Formula C20 H21 N3 O5 Name (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol ChEMBL CHEMBL4176460 DrugBank ZINC PDB chain 6f3s Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6f3s A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Resolution 1.9 Å Binding residue (original residue number in PDB) Y280 N282 N284 F285 R292 H341 H377 N484 E672 S674 G675 Binding residue (residue number reindexed from 1) Y263 N265 N267 F268 R275 H315 H351 N458 E646 S648 G649 Annotation score 1 Binding affinity MOAD: Ki=2.38uM

Enzymatic activity Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680 Catalytic site (residue number reindexed from 1) H351 K542 R543 K548 T650 K654 Enzyme Commision number 2.4.1.1: glycogen phosphorylase.

Gene Ontology Molecular Function GO:0000166 nucleotide binding GO:0004645 1,4-alpha-oligoglucan phosphorylase activity GO:0008184 glycogen phosphorylase activity GO:0016757 glycosyltransferase activity GO:0030170 pyridoxal phosphate binding

	Biological Process
GO:0005975	carbohydrate metabolic process
GO:0005977	glycogen metabolic process
GO:0005980	glycogen catabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0098723	skeletal muscle myofibril

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