› 5lqa

X-ray diffraction
1.2Å resolution

rat catechol O-methyltransferase at high pH in complex with a bisubstrate inhibitor

Released:
DOI: 10.2210/pdb5lqa/pdb
PDB entry 5lqa coloured by chain, front view.
PDB entry 5lqa coloured by chain, side view.
PDB entry 5lqa coloured by chain, top view.
Source organism: Rattus norvegicus
Entry authors: Ehler A, Ellermann M, Rudolph MG

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: 213 amino acids
Theoretical weight: 23.98 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P22734 (Residues: 46-258; Coverage: 81%)
Gene name: Comt
Sequence domains: O-methyltransferase
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments

5 bound ligands:
Ligand NHE 1 x NHE
Ligand 619 1 x 619
Ligand SO4 2 x SO4
Ligand MG 1 x MG
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 50.759Å b: 56.352Å c: 78.356Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.117 0.116 0.147
Expression system: Escherichia coli BL21(DE3)

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