Structure of PDB 2cl5 Chain B Binding Site BS04

Receptor Information
>2cl5 Chain B (length=214) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIM
DAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQ
QMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPD
TLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEY
MKVVDGLEKAIYQG
Ligand information
Ligand IDBIE
InChIInChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKeyICLKAUQIPVFHOI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O
ACDLabs 10.04[O-][N+](=O)c2c(C(=O)c1ccccc1)ccc(O)c2O
FormulaC13 H9 N O5
Name(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE;
BIA 3-335
ChEMBL
DrugBankDB07462
ZINCZINC000013677656
PDB chain2cl5 Chain B Residue 1218 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cl5 Comparative Study of Ortho- and Meta-Nitrated Inhibitors of Catechol-O-Methyltransferase: Interactions with the Active Site and Regioselectivity of O-Methylation.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W143 K144 N170 E199
Binding residue
(residue number reindexed from 1)		W143 K144 N170 E199
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1) D141 K144 D169 N170 E199
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:2cl5, PDBe:2cl5, PDBj:2cl5
PDBsum2cl5
PubMed16618795
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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