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Structure of PDB 2iei Chain B Binding Site BS03

Receptor Information >2iei Chain B (length=796) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRD HLVGRWIRTQQHYKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATY QLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEF GIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGA KWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPGYIQAVLDRNLAEN ISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSNFDAFPDKVAI QLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALE RWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGA VKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNG ITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVA KVKQENKLKFAAYLEREYKHINPNSLFDVQVKRIHEYKRQLLNCLHVITL YNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVV GDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGA LTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDNAQEYYDRIPELRQ IIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSAL YKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA

Ligand information Ligand ID FRX InChI InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1 InChIKey VUKPNWLGSLOHIF-AWEZNQCLSA-N SMILES Software SMILES ACDLabs 10.04 Clc2sc1nc(cc1c2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)NCCO CACTVS 3.341 OCCNC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3 OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CC(C(=O)N2CC(=O)NCCO)NC(=O)c3cc4cc(sc4[nH]3)Cl OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)NCCO)NC(=O)c3cc4cc(sc4[nH]3)Cl CACTVS 3.341 OCCNC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3 Formula C20 H19 Cl N4 O4 S Name (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE ChEMBL DrugBank DB07792 ZINC ZINC000028818268 PDB chain 2iei Chain B Residue 903 [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 2iei Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Resolution 1.91 Å Binding residue (original residue number in PDB) R60 W67 E190 K191 Binding residue (residue number reindexed from 1) R49 W56 E177 K178 Annotation score 1 Binding affinity MOAD: ic50=0.121uM

Enzymatic activity Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680 Catalytic site (residue number reindexed from 1) H342 K532 R533 K538 T640 K644 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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