› 5lqu

X-ray diffraction
1.8Å resolution

Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

Released:
DOI: 10.2210/pdb5lqu/pdb
PDB entry 5lqu coloured by chain, front view.
PDB entry 5lqu coloured by chain, side view.
PDB entry 5lqu coloured by chain, top view.
Source organism: Rattus norvegicus
Entry authors: Ehler A, Lerner C, 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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 221 amino acids
Theoretical weight: 24.77 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 619 2 x 619
Ligand MG 2 x MG
Ligand CL 3 x CL
Ligand BTB 1 x BTB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 56.154Å b: 61.571Å c: 130.941Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.165 0.162 0.205
Expression system: Escherichia coli BL21(DE3)

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