› 5lqk

X-ray diffraction
2.24Å resolution

Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide

Released:
DOI: 10.2210/pdb5lqk/pdb
PDB entry 5lqk coloured by chain, front view.
PDB entry 5lqk coloured by chain, side view.
PDB entry 5lqk coloured by chain, top view.
Source organism: Rattus norvegicus
Entry authors: Ehler A, Lerner C, 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: 221 amino acids
Theoretical weight: 24.69 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21(DE3)
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 2 x CL
Ligand 72M 1 x 72M
Ligand NHE 1 x NHE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: C2221
Unit cell:
a: 70.424Å b: 85.384Å c: 79.234Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.228 0.226 0.281
Expression system: Escherichia coli BL21(DE3)

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