› 5p9w

X-ray diffraction
1.43Å resolution

rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide

Released:
DOI: 10.2210/pdb5p9w/pdb
PDB entry 5p9w coloured by chain, front view.
PDB entry 5p9w coloured by chain, side view.
PDB entry 5p9w 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: 24.77 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

6 bound ligands:
Ligand MG 1 x MG
Ligand CL 2 x CL
Ligand 7JN 1 x 7JN
Ligand SO4 3 x SO4
Ligand D1D 1 x D1D
Ligand NHE 1 x NHE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 49.814Å b: 54.366Å c: 81.04Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.159 0.158 0.191
Expression system: Escherichia coli BL21(DE3)

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