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

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 activ...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2004-03, Vol.126 (12), p.3672-3673
Main Authors: Kamachi, Takashi, Shestakov, Alexander F, Yoshizawa, Kazunari
Format: Article
Language:English
Subjects:
Biological and medical sciences
Computational Biology
Fundamental and applied biological sciences. Psychology
Heme - analogs & derivatives
Heme - metabolism
Heme Oxygenase (Decyclizing) - chemistry
Heme Oxygenase (Decyclizing) - metabolism
Mechanisms. Catalysis. Electron transfer. Models
Molecular biophysics
Oxidation-Reduction
Oxygen - chemistry
Peroxides - chemistry
Peroxides - metabolism
Physical chemistry in biology
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Summary: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
ISSN:0002-7863
1520-5126
DOI:10.1021/ja030393c