› 5p8w

X-ray diffraction
2.03Å resolution

Crystal Structure of COMT in complex with [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine

Released:
DOI: 10.2210/pdb5p8w/pdb
PDB entry 5p8w coloured by chain, front view.
PDB entry 5p8w coloured by chain, side view.
PDB entry 5p8w 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:
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-540295 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Catechol O-methyltransferase Chains: A, B, C
Molecule details ›
Chains: A, B, C
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 DTT 3 x DTT
Ligand O01 3 x O01
Ligand FMT 3 x FMT
Ligand NA 5 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: C2221
Unit cell:
a: 94.931Å b: 176.379Å c: 119.6Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.17 0.168 0.204
Expression system: Escherichia coli BL21(DE3)

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