› 3a7d

X-ray diffraction
2.4Å resolution

Crystal Structures of rat Catechol-O-Methyltransferase complexed with new bi-substrate type inhibitor

Released:
DOI: 10.2210/pdb3a7d/pdb
PDB entry 3a7d coloured by chain, front view.
PDB entry 3a7d coloured by chain, side view.
PDB entry 3a7d coloured by chain, top view.
Source organism: Rattus norvegicus
Entry author: Tsuji E

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: 223 amino acids
Theoretical weight: 24.92 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

3 bound ligands:
Ligand MG 1 x MG
Ligand SO4 2 x SO4
Ligand FBN 1 x FBN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL32B2
Spacegroup: P212121
Unit cell:
a: 50.075Å b: 58.082Å c: 79.198Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.159 0.225
Expression system: Escherichia coli

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