Structure of PDB 5k03 Chain A Binding Site BS01

Receptor Information
>5k03 Chain A (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 ID6P4
InChIInChI=1S/C12H12N4/c1-8-3-4-11-14-9(2)12(16(11)7-8)10-5-6-13-15-10/h3-7H,1-2H3,(H,13,15)
InChIKeyFLABUTFVIDAMFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc2nc(c(n2c1)c3ccn[nH]3)C
CACTVS 3.385Cc1ccc2nc(C)c(n2c1)c3[nH]ncc3
ACDLabs 12.01c1cnnc1c3n2cc(ccc2nc3C)C
FormulaC12 H12 N4
Name2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
ChEMBLCHEMBL4782173
DrugBank
ZINCZINC000006694406
PDB chain5k03 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k03 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		Y68 M89 E90 I91 A118 S119 H142 W143
Binding residue
(residue number reindexed from 1)		Y66 M87 E88 I89 A116 S117 H140 W141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.74,Kd=18uM
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:5k03, PDBe:5k03, PDBj:5k03
PDBsum5k03
PubMed27685665
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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