› 5p90

X-ray diffraction
1.24Å resolution

humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A

Released:
DOI: 10.2210/pdb5p90/pdb
PDB entry 5p90 coloured by chain, front view.
PDB entry 5p90 coloured by chain, side view.
PDB entry 5p90 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

6 bound ligands:
Ligand MG 1 x MG
Ligand CL 2 x CL
Ligand 769 1 x 769
Ligand D1D 1 x D1D
Ligand NHE 2 x NHE
Ligand PO4 1 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 49.83Å b: 54.141Å c: 81.199Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.121 0.12 0.147
Expression system: Escherichia coli BL21(DE3)

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