Structure of PDB 4p58 Chain A Binding Site BS01

Receptor Information
>4p58 Chain A (length=205) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKEQRILRYVQQNAKPGDPQSVLEAIDTYCSEGDAKGQIMDAVIREYSPS
LVLELGAYCGYSAVRMARLLQPGARLLTMEINPDYAAITQQMLNFAGLQD
KVTILIGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEECGLL
RKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKA
IYQGP
Ligand information
Ligand ID2F6
InChIInChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
InChIKeyLNJKDWJFZASOPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1n(cc(c1C)c2nncc2)C
CACTVS 3.385Cn1cc(c(C)n1)c2cc[nH]n2
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)c2cc[nH]n2
FormulaC8 H10 N4
Name1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
ChEMBLCHEMBL3289430
DrugBank
ZINCZINC000004243627
PDB chain4p58 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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PDB4p58 A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT).
Resolution2.06 Å
Binding residue
(original residue number in PDB)		Y111 M132 E133 I134 A161 S162 H185 W186
Binding residue
(residue number reindexed from 1)		Y58 M79 E80 I81 A108 S109 H132 W133
Annotation score1
Binding affinityMOAD: Kd=63uM
PDBbind-CN: -logKd/Ki=4.60,Ki=25uM
BindingDB: Ki=63000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D184 K187 D212 N213 E242
Catalytic site (residue number reindexed from 1) D131 K134 D159 N160 E189
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
View graph for
Biological Process
External links
PDB RCSB:4p58, PDBe:4p58, PDBj:4p58
PDBsum4p58
PubMed24847974
UniProtO88587|COMT_MOUSE Catechol O-methyltransferase (Gene Name=Comt)

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