Structure of PDB 6lfe Chain A Binding Site BS02

Receptor Information
>6lfe Chain A (length=213) 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
VVDGLEKAIYQGP
Ligand information
Ligand IDEAO
InChIInChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKeyUPMRZALMHVUCIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)C
CACTVS 3.385CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O
FormulaC12 H11 N O6
Name3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione
ChEMBLCHEMBL167055
DrugBank
ZINCZINC000035645588
PDB chain6lfe 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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PDB6lfe Crystal Structure of Catechol O-Methyltransferase Complexed with Nitecapone.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W38 W143 K144 N170 P174 E199
Binding residue
(residue number reindexed from 1)		W36 W141 K142 N168 P172 E197
Annotation score1
Binding affinityBindingDB: IC50=18nM
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:6lfe, PDBe:6lfe, PDBj:6lfe
PDBsum6lfe
PubMed32378542
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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