Structure of PDB 5lqj Chain D Binding Site BS01

Receptor Information
>5lqj Chain D (length=214) 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
VVDGLEKAIYQGPS
Ligand information
Ligand ID72N
InChIInChI=1S/C12H13N3/c1-9-13-14-12(10-7-8-10)15(9)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
InChIKeyNNSGFXSZQIRXDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nnc(C2CC2)n1c3ccccc3
OpenEye OEToolkits 2.0.5Cc1nnc(n1c2ccccc2)C3CC3
FormulaC12 H13 N3
Name3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
ChEMBL
DrugBank
ZINCZINC000584905100
PDB chain5lqj Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lqj Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
Resolution2.41 Å
Binding residue
(original residue number in PDB)		L61 R85 L87 T113 Y130 L135
Binding residue
(residue number reindexed from 1)		L59 R83 L85 T111 Y128 L133
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:5lqj, PDBe:5lqj, PDBj:5lqj
PDBsum5lqj
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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