› 3bwy

X-ray diffraction
1.3Å resolution

Crystal Structure of Human 108M Catechol O-methyltransferase bound with S-adenosylmethionine and inhibitor dinitrocatechol

Released:
DOI: 10.2210/pdb3bwy/pdb
PDB entry 3bwy coloured by chain, front view.
PDB entry 3bwy coloured by chain, side view.
PDB entry 3bwy coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystal structures of human 108V and 108M catechol O-methyltransferase.
Rutherford K, Le Trong I, Stenkamp RE, Parson WW
J Mol Biol 380 120-30 (2008)
PMID: 18486144

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-149486 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Catechol O-methyltransferase Chain: A
Molecule details ›
Chain: A
Length: 214 amino acids
Theoretical weight: 23.88 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P21964 (Residues: 52-265; Coverage: 79%)
Gene name: COMT
Sequence domains: O-methyltransferase
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments


Cofactor: Ligand SAM 1 x SAM
3 bound ligands:
Ligand MG 1 x MG
Ligand DNC 1 x DNC
Ligand MPD 3 x MPD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P212121
Unit cell:
a: 43.249Å b: 66.163Å c: 68.519Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.126 0.124 0.167
Expression system: Escherichia coli

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Citations

3 review citations

Targeting Metalloenzymes for Therapeutic Intervention.
Chen et al. (2019)
2 more

11 mentions without citation

Probing protein structure by amino acid-specific covalent labeling and mass spectrometry.
Mendoza et al. (2009)
10 more