› 3a7e

X-ray diffraction
2.8Å resolution

Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol

Released:
DOI: 10.2210/pdb3a7e/pdb
PDB entry 3a7e coloured by chain, front view.
PDB entry 3a7e coloured by chain, side view.
PDB entry 3a7e coloured by chain, top view.
Source organism: Homo sapiens
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-149486 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Catechol O-methyltransferase Chain: A
Molecule details ›
Chain: A
Length: 216 amino acids
Theoretical weight: 24.03 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P21964 (Residues: 51-264; Coverage: 79%)
Gene name: COMT
Sequence domains: O-methyltransferase
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments


Cofactor: Ligand SAM 1 x SAM
2 bound ligands:
Ligand MG 1 x MG
Ligand DNC 1 x DNC
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL32B2
Spacegroup: P3221
Unit cell:
a: 50.909Å b: 50.909Å c: 168.186Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.226 0.218 0.298
Expression system: Escherichia coli

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