PDBe 3a7e

X-ray diffraction
2.8Å resolution

Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol

Source organism: Homo sapiens
Entry author: Tsuji E

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Catechol O-methyltransferase Chain: A
Molecule details ›
Chain: A
Length: 216 amino acids
Theoretical weight: 24.03 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
  • Canonical: P21964 (Residues: 51-264; Coverage: 79%)
  • Best match: P21964-2 (Residues: 1-214)
Gene name: COMT
Sequence domains: Methyltransferase domain
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments

3 bound ligands:

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL32B2
Spacegroup: P3221
Unit cell:
a: 50.909Å b: 50.909Å c: 168.186Å
α: 90° β: 90° γ: 120°
R R work R free
0.226 0.218 0.298
Expression system: Escherichia coli