Structure of PDB 5p9r Chain B Binding Site BS01

Receptor Information
>5p9r 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]
GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMD
AVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQ
MLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGP
Ligand information
Ligand ID7JJ
InChIInChI=1S/C14H8ClFN2O2/c15-12-9(7-1-3-8(16)4-2-7)5-10(19)13-11(12)14(20)18-6-17-13/h1-6,19H,(H,17,18,20)
InChIKeyZRBUMFCLSOEMBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F
CACTVS 3.385Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3
FormulaC14 H8 Cl F N2 O2
Name5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
ChEMBL
DrugBank
ZINC
PDB chain5p9r Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5p9r Crystal Structure of a COMT complex
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W38 M201
Binding residue
(residue number reindexed from 1)		W37 M200
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1) D140 K143 D168 N169 E198
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:5p9r, PDBe:5p9r, PDBj:5p9r
PDBsum5p9r
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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