Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mossbauer Properties in ba sub(3)Thermus thermophilus

The (ProQuest: Formulae and/or non-USASCII text omitted) dinuclear Center (DNC) structure of the as-isolated oxidized ba[sub 3] cytochrome c oxidase (CcO) from thermus thermophillus (Tt) is still not fully understood. When the proteins are initially crystallized in the oxidized state, they typically...

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Bibliographic Details
Published in:Inorganic chemistry 2015-08, Vol.54 (15), p.7272-7290
Main Authors: Du, Wen-Ge Han, Noodleman, Louis
Format: Article
Language:English
Subjects:
Broken symmetry
Cytochromes
Ligands
Mathematical analysis
Mossbauer effect
Oxidase
Spectra
Texts
Thermus
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Summary:The (ProQuest: Formulae and/or non-USASCII text omitted) dinuclear Center (DNC) structure of the as-isolated oxidized ba[sub 3] cytochrome c oxidase (CcO) from thermus thermophillus (Tt) is still not fully understood. When the proteins are initially crystallized in the oxidized state, they typically become radiolyticly reduced through X-ray irradiation. As a result, specific oxidized and reduced DNC structures related to the observed Mossbauer spectra and to spectral changes with temperature have been proposed. Our calculations also show that, in certain intermediate states, the His 233 and His 283 ligand side chains may dissociate from the Cu[[subB][[sup +]]site, and they may become potential proton loading sites during the catalytic cycle.
ISSN:0020-1669
DOI:10.1021/acs.inorgchem.5b00700