TY - JOUR
T1 - How Heme Metabolism Occurs in Heme Oxygenase
T2 - Computational Study of Oxygen-Donation Ability of the Oxo and Hydroperoxo Species
AU - Kamachi, Takashi
AU - Shestakov, Alexander F.
AU - Yoshizawa, Kazunari
PY - 2004/3/31
Y1 - 2004/3/31
N2 - 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.
AB - 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.
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U2 - 10.1021/ja030393c
DO - 10.1021/ja030393c
M3 - Article
C2 - 15038694
AN - SCOPUS:1642307574
SN - 0002-7863
VL - 126
SP - 3672
EP - 3673
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 12
ER -