› 5k05

X-ray diffraction
2.14Å resolution

Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole

Released:
DOI: 10.2210/pdb5k05/pdb
PDB entry 5k05 coloured by chain, front view.
PDB entry 5k05 coloured by chain, side view.
PDB entry 5k05 coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
Lerner C, Jakob-Roetne R, Buettelmann B, Ehler A, Rudolph M, Rodríguez Sarmiento RM
J Med Chem 59 10163-10175 (2016)
PMID: 27685665

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 214 amino acids
Theoretical weight: 23.99 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P22734 (Residues: 46-259; Coverage: 81%)
Gene name: Comt
Sequence domains: O-methyltransferase
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments

2 bound ligands:
Ligand 6P5 2 x 6P5
Ligand SO4 7 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P3121
Unit cell:
a: 64.68Å b: 64.68Å c: 220.996Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.182 0.179 0.235
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Methyltransferases: Functions and Applications.
Abdelraheem et al. (2022)
2 more

1 mention without citation

Recent Developments in New Therapeutic Agents against Alzheimer and Parkinson Diseases: In-Silico Approaches.
Cruz-Vicente et al. (2021)