How heme metabolism occurs in heme oxygenase: Computational study of oxygen-donation ability of the oxo and hydroperoxo species

被引：36

作者：

Kamachi, T ^{[1
]}

Shestakov, AF ^{[1
]}

Yoshizawa, K ^{[1
]}

机构：

[1] Kyushu Univ, Inst Mat Chem & Engn, Fukuoka 8128581, Japan

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 126卷 / 12期

关键词：

D O I：

10.1021/ja030393c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. Copyright © 2004 American Chemical Society.

引用

页码：3672 / 3673

页数：2

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