Structure of PDB 5pa7 Chain A Binding Site BS03

Receptor Information
>5pa7 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
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP
Ligand information
Ligand ID7JX
InChIInChI=1S/C9H5BrClNO/c10-6-1-5-2-7(11)4-12-9(5)8(13)3-6/h1-4,13H
InChIKeyIYXNDLZQIYAJTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(Br)cc2cc(Cl)cnc12
OpenEye OEToolkits 2.0.6c1c2cc(cnc2c(cc1Br)O)Cl
FormulaC9 H5 Br Cl N O
Name6-bromanyl-3-chloranyl-quinolin-8-ol
ChEMBLCHEMBL2006044
DrugBank
ZINCZINC000001856936
PDB chain5pa7 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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PDB5pa7 Crystal Structure of a COMT complex
Resolution2.12 Å
Binding residue
(original residue number in PDB)		M40 D141 H142 K144 N170
Binding residue
(residue number reindexed from 1)		M38 D139 H140 K142 N168
Annotation score1
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:5pa7, PDBe:5pa7, PDBj:5pa7
PDBsum5pa7
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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