› 3r6t

X-ray diffraction
1.2Å resolution

Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide

Released:
DOI: 10.2210/pdb3r6t/pdb
PDB entry 3r6t coloured by chain, front view.
PDB entry 3r6t coloured by chain, side view.
PDB entry 3r6t coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.
Ellermann M, Lerner C, Burgy G, Ehler A, Bissantz C, Jakob-Roetne R, Paulini R, Allemann O, Tissot H, Grünstein D, Stihle M, Diederich F, Rudolph MG
Acta Crystallogr D Biol Crystallogr 68 253-60 (2012)
PMID: 22349227

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: 24.69 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

6 bound ligands:
Ligand MG 1 x MG
Ligand CL 3 x CL
Ligand SO4 2 x SO4
Ligand LU1 1 x LU1
Ligand DTD 1 x DTD
Ligand NHE 1 x NHE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 50.898Å b: 55.991Å c: 77.936Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.107 0.106 0.13
Expression system: Escherichia coli

Quick links

Citations

2 review citations

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

1 mention without citation

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