Tuning Heme Functionality: The Cases of Cytochrome c Oxidase and Myoglobin Oxidation
نویسندگان
چکیده
The oxy-myoglobin (Mb-O2) structure was probed by QM/MM (hybrid quantum mechanical/ molecular mechanical) calculations using DFT/MM to elucidate the effect of the heme propionates and the protein matrix on the chemistry of heme Fe-O2 moiety. On this line, we have probed the role of His97 in various protonation states of the heme propionate-6.
منابع مشابه
Systematic Tuning of Heme Redox Potentials and Its Effects on O2 Reduction Rates in a Designed Oxidase in Myoglobin
Cytochrome c Oxidase (CcO) is known to catalyze the reduction of O2 to H2O efficiently with a much lower overpotential than most other O2 reduction catalysts. However, methods by which the enzyme fine-tunes the reduction potential (E°) of its active site and the corresponding influence on the O2 reduction activity are not well understood. In this work, we report systematic tuning of the heme E°...
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