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TitleStructural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O -Methyltransferase: A Crystallographic Study and Fragment Molecular Orbital Analyses.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 63, Page 4468-4476, Year 2023
Publish dateApr 4, 2022 (structure data deposition date)
AuthorsTakebe, K. / Suzuki, M. / Kuwada-Kusunose, T. / Shirai, S. / Fukuzawa, K. / Takamiya, T. / Uzawa, N. / Iijima, H.
External linksJ. Chem. Inf. Model. / PubMed:37436881
MethodsX-ray diffraction
Resolution2 - 2.6 Å
Structure data

PDB-7xgi:
COMT SAH Mg opicapone complex
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7xjb:
Rat-COMT, opicapone,SAM and Mg bond
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-SAH:
S-ADENOSYL-L-HOMOCYSTEINE

ChemComp-DNI:
Opicapone / medication, inhibitor*YM

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-CL:
Unknown entry

ChemComp-NA:
Unknown entry

Source
  • rattus norvegicus (Norway rat)
KeywordsTRANSFERASE / enzyme / complex / S -adenosylhomocystein / Parkinson disease / Enzyme S-adenosylmethionone catechol / catecholamine

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