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• W1965208511 endingPage "3320" @default.
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• W1965208511 abstract "The mechanism for the toxic superoxide radical disproportionation to molecular oxygen and hydrogen peroxide by copper-zinc superoxide dismutase (CuZnSOD) has been studied using the B3LYP hybrid density functional. On the basis of the X-ray structure of the enzyme, the molecular system investigated includes the first-shell protein ligands of the two metal centers as well as the second-shell ligand Asp122. The substrates of the model reaction are two superoxide radical anions, approaching the copper center at the beginning of two half-reactions: the first part of the catalytic cycle involving Cu+ oxidation and the second part reducing Cu2+ back to its initial state. The quantitative free energy profile of the reaction is obtained and discussed in connection with the experimental data on the reduction potentials and CuZnSOD kinetics. The optimized structures are analyzed and compared to the experimental ones. The two transition states alternate the protonation state of His61 and correspond to histidine Cu-His61-Zn bridge rupture/reformation. Modifications applied to the initial model allow the importance of Asp122 for catalysis to be estimated." @default.
• W1965208511 created "2016-06-24" @default.
• W1965208511 creator A5068989141 @default.
• W1965208511 creator A5075726052 @default.
• W1965208511 date "2005-04-07" @default.
• W1965208511 modified "2023-10-12" @default.
• W1965208511 title "Copper−Zinc Superoxide Dismutase: Theoretical Insights into the Catalytic Mechanism" @default.
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• W1965208511 doi "https://doi.org/10.1021/ic050018g" @default.
• W1965208511 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15847441" @default.
• W1965208511 hasPublicationYear "2005" @default.
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