› 4xud

X-ray diffraction
2.4Å resolution

Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid)

Released:
DOI: 10.2210/pdb4xud/pdb
PDB entry 4xud coloured by chain, front view.
PDB entry 4xud coloured by chain, side view.
PDB entry 4xud coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Harrison ST, Poslusney MS, Mulhearn JJ, Zhao Z, Kett NR, Schubert JW, Melamed JY, Allison TJ, Patel SB, Sanders JM, Sharma S, Smith RF, Hall DL, Robinson RG, Sachs NA, Hutson PH, Wolkenberg SE, Barrow JC
ACS Med Chem Lett 6 318-23 (2015)
PMID: 25815153

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-149486 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Catechol O-methyltransferase Chain: A
Molecule details ›
Chain: A
Length: 218 amino acids
Theoretical weight: 24.26 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P21964 (Residues: 48-265; Coverage: 80%)
Gene name: COMT
Sequence domains: O-methyltransferase
Structure domains: Vaccinia Virus protein VP39

Ligands and Environments


Cofactor: Ligand SAM 1 x SAM
3 bound ligands:
Ligand 43H 1 x 43H
Ligand MG 1 x MG
Ligand MES 1 x MES
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 43.812Å b: 57.631Å c: 98.249Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.168 0.241
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Targeting Metalloenzymes for Therapeutic Intervention.
Chen et al. (2019)
2 more

2 mentions without citation

Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Harrison et al. (2015)
1 more