› 3hvj

X-ray diffraction
1.79Å resolution

Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor

Released:
DOI: 10.2210/pdb3hvj/pdb
PDB entry 3hvj coloured by chain, front view.
PDB entry 3hvj coloured by chain, side view.
PDB entry 3hvj coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Ellermann M, Jakob-Roetne R, Lerner C, Borroni E, Schlatter D, Roth D, Ehler A, Rudolph MG, Diederich F
Angew Chem Int Ed Engl 48 9092-6 (2009)
PMID: 19882607

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-540293 (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
UniProt:
  • Canonical: P22734 (Residues: 44-264; Coverage: 84%)
Gene name: Comt
Sequence domains: O-methyltransferase
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments

4 bound ligands:
Ligand 705 2 x 705
Ligand MG 2 x MG
Ligand CL 1 x CL
Ligand BTB 1 x BTB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 55.346Å b: 61.414Å c: 132.5Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.183 0.235
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Aromatic rings in chemical and biological recognition: energetics and structures.
Salonen et al. (2011)
2 more

1 mention without citation

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