Structure of PDB 1wut Chain A Binding Site BS02

Receptor Information
>1wut Chain A (length=816) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDH
LVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEAT
YQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYE
FGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQG
AKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGY
IQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFK
SSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKT
CAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGD
VDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDF
YELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKL
LSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIH
EYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIK
LITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGT
EASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRL
DQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRF
KVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYA
REIWGVEPSRQRLPAP
Ligand information
Ligand IDBN2
InChIInChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)
InChIKeyXQTOWNDCHQJXOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl
ACDLabs 10.04Clc1cc(cc(Cl)c1OCCCCCCC(=O)O)NC(=O)NC(=O)c2ccccc2Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl
FormulaC21 H21 Cl3 N2 O5
Name7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]HEPTANOIC ACID;
7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID
ChEMBL
DrugBankDB04642
ZINCZINC000012504445
PDB chain1wut Chain A Residue 930 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wut Crystallographic studies on acyl ureas, a new class of glycogen phosphorylase inhibitors, as potential antidiabetic drugs
Resolution2.26 Å
Binding residue
(original residue number in PDB)		W67 Q72 Y75 R193
Binding residue
(residue number reindexed from 1)		W55 Q60 Y63 R181
Annotation score1
Binding affinityMOAD: ic50=1.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H356 K547 R548 K553 T655 K659
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1wut, PDBe:1wut, PDBj:1wut
PDBsum1wut
PubMed15987904
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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