› 5k0n

X-ray diffraction
1.99Å resolution

Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole

Released:
DOI: 10.2210/pdb5k0n/pdb
PDB entry 5k0n coloured by chain, front view.
PDB entry 5k0n coloured by chain, side view.
PDB entry 5k0n 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, C, D
Molecule details ›
Chains: A, B, C, D
Length: 220 amino acids
Theoretical weight: 24.56 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P22734 (Residues: 45-264; Coverage: 83%)
Gene name: Comt
Sequence domains: O-methyltransferase
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments

5 bound ligands:
Ligand EDO 2 x EDO
Ligand MG 4 x MG
Ligand NHE 6 x NHE
Ligand 6P0 4 x 6P0
Ligand K 4 x K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P21
Unit cell:
a: 77.023Å b: 69.89Å c: 104.102Å
α: 90° β: 94.09° γ: 90°
R-values:
R R work R free
0.186 0.184 0.232
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

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