› 2cl5

X-ray diffraction
1.6Å resolution

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 domain:

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 221 amino acids
Theoretical weight: 24.77 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21(DE3)
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 2 x SAM
4 bound ligands:
Ligand MG 2 x MG
Ligand BIE 2 x BIE
Ligand BU3 3 x BU3
Ligand MES 1 x MES
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P21
Unit cell:
a: 52.767Å b: 79.627Å c: 61.54Å
α: 90° β: 91.14° γ: 90°
R-values:
R R work R free
0.151 0.149 0.178
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Catechol-O-methyltransferase and its inhibitors in Parkinson's disease.
Bonifácio et al. (2007)
18 other articles

7 mentions without citation

A medicinal chemist's guide to molecular interactions.
Bissantz et al. (2010)
6 more