Structure of PDB 5pa2 Chain A Binding Site BS03

Receptor Information
>5pa2 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 ID7JU
InChIInChI=1S/C14H8F2N2O2/c15-8-3-1-7(2-4-8)9-5-10-12(13(19)11(9)16)17-6-18-14(10)20/h1-6,19H,(H,17,18,20)
InChIKeyUPRNZWUAFGVMOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1c(F)c(cc2C(=O)NC=Nc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(c(c2F)O)N=CNC3=O)F
FormulaC14 H8 F2 N2 O2
Name7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
ChEMBL
DrugBank
ZINC
PDB chain5pa2 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5pa2 Crystal Structure of a COMT complex
Resolution1.12 Å
Binding residue
(original residue number in PDB)		W38 M40 D141 H142 N170 P174 L198 E199
Binding residue
(residue number reindexed from 1)		W36 M38 D139 H140 N168 P172 L196 E197
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:5pa2, PDBe:5pa2, PDBj:5pa2
PDBsum5pa2
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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