› 2zvj

X-ray diffraction
2.3Å resolution

Crystal structures of rat Catechol-O-Methyltransferase complexed with coumarine-based inhibitor

Released:
DOI: 10.2210/pdb2zvj/pdb
PDB entry 2zvj coloured by chain, front view.
PDB entry 2zvj coloured by chain, side view.
PDB entry 2zvj coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Crystal structures of rat catechol-O-methyltransferase complexed with coumarine-based inhibitor.
Tsuji E, Okazaki K, Takeda K
Biochem Biophys Res Commun 378 494-7 (2009)
PMID: 19056347

Function and Biology Details

Reaction catalysed: 
S-adenosyl-L-methionine + a catechol = S-adenosyl-L-homocysteine + a guaiacol
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149780 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Catechol O-methyltransferase Chain: A
Molecule details ›
Chain: A
Length: 223 amino acids
Theoretical weight: 24.92 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli
UniProt:
  • Canonical: P22734 (Residues: 44-264; Coverage: 84%)
Gene name: Comt
Sequence domains: O-methyltransferase
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments


Cofactor: Ligand SAM 1 x SAM
2 bound ligands:
Ligand MG 1 x MG
Ligand KOM 1 x KOM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL32B2
Spacegroup: P3221
Unit cell:
a: 50.448Å b: 50.448Å c: 167.626Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.219 0.211 0.286
Expression system: Escherichia coli

Quick links

Citations

6 citation in other articles

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase.
Kulik et al. (2016)
5 more

1 mention without citation

Structure-based drug design of catechol-O-methyltransferase inhibitors for CNS disorders.
Ma et al. (2014)