Structure of PDB 7xjb Chain A Binding Site BS02

Receptor Information
>7xjb Chain A (length=217) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQI
MDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAIT
QQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLP
DTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLE
YMKVVDGLEKAIYQGPS
Ligand information
Ligand IDDNI
InChIInChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
InChIKeyASOADIZOVZTJSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c([n+](c(c1Cl)C)[O-])Cl)c2nc(on2)c3cc(c(c(c3)O)O)[N+](=O)[O-]
CACTVS 3.385Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1c2noc(n2)c3cc(O)c(O)c(c3)[N+]([O-])=O
FormulaC15 H10 Cl2 N4 O6
NameOpicapone;
5-[3-[2,5-bis(chloranyl)-4,6-dimethyl-1-oxidanidyl-pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitro-benzene-1,2-diol
ChEMBLCHEMBL1089318
DrugBankDB11632
ZINCZINC000034602275
PDB chain7xjb 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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PDB7xjb Structural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O -Methyltransferase: A Crystallographic Study and Fragment Molecular Orbital Analyses.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W38 D141 W143 K144 N170 V173 P174 L198 E199 M201
Binding residue
(residue number reindexed from 1)		W39 D142 W144 K145 N171 V174 P175 L199 E200 M202
Annotation score1
Enzymatic activity
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:7xjb, PDBe:7xjb, PDBj:7xjb
PDBsum7xjb
PubMed37436881
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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