BioLiP

Structure of PDB 5k0f Chain A

Receptor sequence

>5k0fA (length=219) Species: 10116 (Rattus norvegicus) [Search protein sequence]

GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMD
AVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQ
MLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGPSSPDK

3D structure

PDB

5k0f Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.

Chain

Resolution

1.81 Å

3D
structure

Catalytic site residues are labeled in the structure
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Enzymatic activity

Catalytic site (original residue number in PDB)	D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1)	D140 K143 D168 N169 E198
Enzyme Commision number	2.1.1.6: catechol O-methyltransferase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	6P1	A	G66 M89 E90 I91 S119 H142 W143	G65 M88 E89 I90 S118 H141 W142	MOAD: ic50=0.47uM PDBbind-CN: -logKd/Ki=6.07,IC50=0.86uM

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

PDB	RCSB:5k0f, PDBe:5k0f, PDBj:5k0f
PDBsum	5k0f
PubMed	27685665
UniProt	P22734\|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)