Structure of PDB 1wuy Chain A Binding Site BS02

Receptor Information
>1wuy 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 IDBN3
InChIInChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)
InChIKeyFYQVFMLCZJZZEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2ccc(cc2Cl)Cl
ACDLabs 10.04Clc2cc(OCCCC(=O)O)ccc2NC(=O)NC(=O)c1ccc(Cl)cc1Cl
CACTVS 3.341OC(=O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
FormulaC18 H15 Cl3 N2 O5
Name4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]BUTANOIC ACID;
4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID
ChEMBL
DrugBankDB04643
ZINCZINC000012504446
PDB chain1wuy Chain A Residue 930 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1wuy 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 I68 Q71 Q72 K191 R193
Binding residue
(residue number reindexed from 1)		W55 I56 Q59 Q60 K179 R181
Annotation score1
Binding affinityMOAD: ic50=1.6uM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1wuy, PDBe:1wuy, PDBj:1wuy
PDBsum1wuy
PubMed15987904
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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