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- W2321742600 abstract "The reaction mechanism of the dioxygen activation by homoprotocatechuate 2,3-dioxygenase (HPCD) with the substrate 4-nitrocatechol was investigated by quantum mechanical/molecular mechanical calculations. Our results demonstrated that the experimentally determined side-on iron–oxygen complex in crystallo is a semiquinone substrate radical (SQ•)–FeIII–hydroperoxo species, which could not act as the reactive species. In fact, the FeIII–superoxo species with a hydrogen bond between His200 and the proximal oxygen is the reactive oxygen species. The second-sphere His200 residue was found to play an important role in manipulating the orientation of the superoxide in the Fe–O2 adduct for the further reaction. The rate-limiting step is the attack of the superoxo group on the substrate with a barrier of 17.2 kcal/mol, in good agreement with the experimental value of 16.8 kcal/mol. The reaction mechanism was then compared with the one for HPCD with its native substrate homoprotocatechuate studied recently by the same methods, in which a hybrid SQ•–FeII–O2•–/FeIII–O2•– was suggested to be the reactive species. Therefore, our studies suggested that the substrate plays important roles in the dioxygen activation by HPCD." @default.
- W2321742600 created "2016-06-24" @default.
- W2321742600 creator A5082445232 @default.
- W2321742600 creator A5084218246 @default.
- W2321742600 date "2014-02-05" @default.
- W2321742600 modified "2023-10-13" @default.
- W2321742600 title "Reaction Mechanism of Homoprotocatechuate 2,3-Dioxygenase with 4-Nitrocatechol: Implications for the Role of Substrate" @default.
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- W2321742600 doi "https://doi.org/10.1021/jp411812m" @default.
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