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Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form

X-ray diffraction
1.52Å resolution
PDB entry 3oe5 coloured by chain, front view.
PDB entry 3oe5 coloured by chain, side view.
PDB entry 3oe5 coloured by chain, top view.
Source organism: Rattus norvegicus
Assemblies composition:
monomeric (preferred)
homo dimer
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Catechol O-methyltransferase
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Multimeric state: monomeric
Accessible surface area: 11420.25 Å2
Buried surface area: 97.96 Å2
Dissociation area: 48.98 Å2
Dissociation energy (ΔGdiss): 11.24 kcal/mol
Dissociation entropy (TΔSdiss): -1.46 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-149780
Assembly 2
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Assembly Name: Catechol O-methyltransferase
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Multimeric state: homo dimer
Accessible surface area: 18053.1 Å2
Buried surface area: 4895.31 Å2
Dissociation area: 2,398.67 Å2
Dissociation energy (ΔGdiss): 38.59 kcal/mol
Dissociation entropy (TΔSdiss): 13.2 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-149781

Macromolecules

Catechol O-methyltransferase
Chain: A
Length: 221 amino acids
Theoretical weight: 24.69 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli
UniProt:
  • Canonical: P22734 (Residues: 44-264; Coverage: 84%)
Gene name: Comt
Pfam: O-methyltransferase
InterPro:
CATH: Vaccinia Virus protein VP39
Catechol O-methyltransferase in PDB entry 3oe5, assembly 1, front view.
Catechol O-methyltransferase in PDB entry 3oe5, assembly 1, side view.
Catechol O-methyltransferase in PDB entry 3oe5, assembly 1, top view.
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