Structure of PDB 2zvj Chain A Binding Site BS03

Receptor Information
>2zvj Chain A (length=212) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQG
Ligand information
Ligand IDKOM
InChIInChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H
InChIKeyJRVIIPJSVKTPBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CC(=O)Oc3c2ccc(c3O)O
CACTVS 3.341Oc1ccc2c(OC(=O)C=C2c3ccccc3)c1O
ACDLabs 10.04O=C2Oc1c(O)c(O)ccc1C(=C2)c3ccccc3
FormulaC15 H10 O4
Name7,8-dihydroxy-4-phenyl-2H-chromen-2-one;
4-phenyl-7,8-dihydroxycoumarine
ChEMBLCHEMBL1233867
DrugBankDB08049
ZINCZINC000000406883
PDB chain2zvj Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zvj Crystal structures of rat catechol-O-methyltransferase complexed with coumarine-based inhibitor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W38 M40 D141 W143 K144 N170 P174 E199
Binding residue
(residue number reindexed from 1)		W36 M38 D139 W141 K142 N168 P172 E197
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1) D139 K142 D167 N168 E197
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008171 O-methyltransferase activity
GO:0016206 catechol O-methyltransferase activity
Biological Process
GO:0006584 catecholamine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2zvj, PDBe:2zvj, PDBj:2zvj
PDBsum2zvj
PubMed19056347
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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