Structure of PDB 5k05 Chain A Binding Site BS01

Receptor Information
>5k05 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
LLEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGPS
Ligand information
Ligand ID6P5
InChIInChI=1S/C14H13N3S/c1-9-3-5-11(6-4-9)14-16-10(2)13(18-14)12-7-8-15-17-12/h3-8H,1-2H3,(H,15,17)
InChIKeyOWUYIJUAGSAJFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccc(cc1)C)c2sc(c(C)n2)c3ccnn3
CACTVS 3.385Cc1ccc(cc1)c2sc(c3[nH]ncc3)c(C)n2
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2nc(c(s2)c3ccn[nH]3)C
FormulaC14 H13 N3 S
Name4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole
ChEMBLCHEMBL4756395
DrugBank
ZINCZINC000043798966
PDB chain5k05 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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PDB5k05 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		G66 Y68 M89 E90 I91 A118 S119 Q120 H142 W143 R146
Binding residue
(residue number reindexed from 1)		G64 Y66 M87 E88 I89 A116 S117 Q118 H140 W141 R144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.96,IC50=11uM
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:5k05, PDBe:5k05, PDBj:5k05
PDBsum5k05
PubMed27685665
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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