› 3nw9

X-ray diffraction
1.65Å resolution

Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor

Released:
DOI: 10.2210/pdb3nw9/pdb
PDB entry 3nw9 coloured by chain, front view.
PDB entry 3nw9 coloured by chain, side view.
PDB entry 3nw9 coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Molecular recognition at the active site of catechol-O-methyltransferase (COMT): adenine replacements in bisubstrate inhibitors.
Ellermann M, Paulini R, Jakob-Roetne R, Lerner C, Borroni E, Roth D, Ehler A, Schweizer WB, Schlatter D, Rudolph MG, Diederich F
Chemistry 17 6369-81 (2011)
PMID: 21538606

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

4 bound ligands:
Ligand MG 1 x MG
Ligand CL 4 x CL
Ligand NHE 1 x NHE
Ligand 637 1 x 637
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 49.507Å b: 53.861Å c: 80.257Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.17 0.168 0.207
Expression system: Escherichia coli

Quick links

Citations

3 review citations

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

3 mentions without citation

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