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Structure of PDB 5ox3 Chain A Binding Site BS01

Receptor Information >5ox3 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 B1N InChI InChI=1S/C14H17N3O6/c18-5-8-9(20)10(21)11(22)12(23-8)14-15-13(16-17-14)6-1-3-7(19)4-2-6/h1-4,8-12,18-22H,5H2,(H,15,16,17)/t8-,9-,10+,11-,12-/m1/s1 InChIKey YFAQQSHHRSTJJB-RMPHRYRLSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O)O)O CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc(O)cc3 OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(O)cc3 Formula C14 H17 N3 O6 Name (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol; (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-triol ChEMBL CHEMBL3237969 DrugBank ZINC ZINC000169311034 PDB chain 5ox3 Chain A Residue 901 [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 5ox3 Probing the beta-pocket of the active site of human liver glycogen phosphorylase with 3-(C-beta-d-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors. Resolution 1.9 Å Binding residue (original residue number in PDB) N284 H341 H377 N484 E672 S674 G675 Binding residue (residue number reindexed from 1) N267 H315 H351 N458 E646 S648 G649 Annotation score 1 Binding affinity MOAD: Ki=2.9uM BindingDB: Ki=2900nM

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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