title: How heme metabolism occurs in heme oxygenase: computational study of oxygen-donation ability of the oxo and hydroperoxo species.
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 alpha-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
authors.affiliation: Institute for Materials Chemistry and Engineering, Kyushu University, Fukuoka 812-8581, Japan.
authors.forename: Takashi
authors.initials: T
authors.lastname: Kamachi
authors.forename: Alexander F
authors.initials: AF
authors.lastname: Shestakov
authors.forename: Kazunari
authors.initials: K
authors.lastname: Yoshizawa
mesh_terms: D019295:Computational Biology; D006418:Heme / Q000031:analogs & derivatives* / Q000378:metabolism*; D006419:Heme Oxygenase (Decyclizing) / Q000737:chemistry* / Q000378:metabolism*; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*; D010545:Peroxides / Q000737:chemistry* / Q000378:metabolism
chemical_list: D010545:Peroxides; C099546:alpha-hydroxyheme; D006418:Heme; D006419:Heme Oxygenase (Decyclizing); D010100:Oxygen