Structure of PDB 5p9o Chain A Binding Site BS01
Receptor Information
>5p9o Chain A (length=213) Species:
10116
(Rattus norvegicus) [
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DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP
Ligand information
Ligand ID
7JF
InChI
InChI=1S/C20H11F3N2O2/c21-12-5-1-10(2-6-12)14-15(11-3-7-13(22)8-4-11)17(23)19(26)18-16(14)20(27)25-9-24-18/h1-9,26H,(H,24,25,27)
InChIKey
TXLMFDIODMWHDL-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4ccc(cc4)F)F
CACTVS 3.385
Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14
Formula
C20 H11 F3 N2 O2
Name
7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
ChEMBL
DrugBank
ZINC
PDB chain
5p9o Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
5p9o
Crystal Structure of a COMT complex
Resolution
1.1 Å
Binding residue
(original residue number in PDB)
W38 M40 D141 H142 W143 N170 E199
Binding residue
(residue number reindexed from 1)
W36 M38 D139 H140 W141 N168 E197
Annotation score
1
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:5p9o
,
PDBe:5p9o
,
PDBj:5p9o
PDBsum
5p9o
PubMed
UniProt
P22734
|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)
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