› 4pyl

X-ray diffraction
2.2Å resolution

Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone

Released:
DOI: 10.2210/pdb4pyl/pdb
PDB entry 4pyl coloured by chain, front view.
PDB entry 4pyl coloured by chain, side view.
PDB entry 4pyl coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Mapping the conformational space accessible to catechol-O-methyltransferase.
Ehler A, Benz J, Schlatter D, Rudolph MG
Acta Crystallogr D Biol Crystallogr 70 2163-74 (2014)
PMID: 25084335

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: 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


Cofactor: Ligand SFG 1 x SFG
2 bound ligands:
Ligand MG 1 x MG
Ligand TCW 1 x TCW
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P3221
Unit cell:
a: 49.813Å b: 49.813Å c: 167.467Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.191 0.188 0.242
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Molecular recognition in chemical and biological systems.
Persch et al. (2015)
1 more

3 mentions without citation

Chalcone Derivatives with a High Potential as Multifunctional Antioxidant Neuroprotectors.
Pérez-González et al. (2022)
2 more