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Structure of PDB 2ieg Chain B Binding Site BS03

Receptor Information >2ieg Chain B (length=805) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACD EATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGI RYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHT GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRN LAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSTNFDAFP DKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVI PEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSL VEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQ NKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAF IRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNC LHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVV NHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMK FMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQE YYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEY VKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPS RQRLP

Ligand information Ligand ID FRY InChI InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1 InChIKey ACSGSLPOHKRZCY-GXTWGEPZSA-N SMILES Software SMILES CACTVS 3.341 NC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)C3=CC4=C[CH](Cl)SC4=N3 ACDLabs 10.04 ClC2SC1=NC(=CC1=C2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)N OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CC(C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl CACTVS 3.341 NC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)C3=CC4=C[C@H](Cl)SC4=N3 Formula C18 H15 Cl N4 O3 S Name (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE ChEMBL DrugBank DB07793 ZINC ZINC000053683214 PDB chain 2ieg Chain B 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 2ieg Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Resolution 1.9 Å Binding residue (original residue number in PDB) R60 L63 W67 P188 E190 K191 Binding residue (residue number reindexed from 1) R51 L54 W58 P179 E181 K182 Annotation score 1 Binding affinity MOAD: ic50=0.135uM

Enzymatic activity Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680 Catalytic site (residue number reindexed from 1) H347 K538 R539 K544 T646 K650 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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