How Heme Metabolism Occurs in Heme Oxygenase: Computational Study of Oxygen-Donation Ability of the Oxo and Hydroperoxo Species

Takashi Kamachi, Alexander F. Shestakov, Kazunari Yoshizawa

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

We report a density functional theory study on the heme metabolism in heme oxygenase using iron?hydroperoxo and ?oxo models. The activation energies for heme oxidation at the α-carbon by the iron?hydroperoxo and ?oxo species are calculated to be 42.9 and 39.9 kcal/mol, respectively. These high activation barriers lead us to reconsider the catalytic mechanism of heme oxygenase.

Original languageEnglish
Pages (from-to)3672-3673
Number of pages2
JournalJournal of the American Chemical Society
Volume126
Issue number12
DOIs
Publication statusPublished - Mar 31 2004

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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