Structure of PDB 5k0b Chain A Binding Site BS01

Receptor Information
>5k0b 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 ID6PS
InChIInChI=1S/C16H17N3S/c1-10(13-7-5-4-6-8-13)14-9-15(19-18-14)16-11(2)17-12(3)20-16/h4-10H,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyBUFWVGVUFJNORA-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccccc3
CACTVS 3.385C[CH](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccccc3
ACDLabs 12.01Cc1sc(c(n1)C)c2nnc(c2)C(c3ccccc3)C
CACTVS 3.385C[C@H](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
FormulaC16 H17 N3 S
Name2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole
ChEMBLCHEMBL4748625
DrugBank
ZINCZINC000584904677
PDB chain5k0b 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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PDB5k0b Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		M40 G66 M89 E90 I91 S119 H142 W143
Binding residue
(residue number reindexed from 1)		M38 G64 M87 E88 I89 S117 H140 W141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.05,IC50=0.9uM
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:5k0b, PDBe:5k0b, PDBj:5k0b
PDBsum5k0b
PubMed27685665
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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