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• W3103119587 endingPage "26668" @default.
• W3103119587 startingPage "26652" @default.
• W3103119587 abstract "After a general introduction to the features and mechanisms of cytochrome c oxidases (CcOs) in mitochondria and aerobic bacteria, we present DFT calculated physical and spectroscopic properties for the catalytic reaction cycle compared with experimental observations in bacterial ba3 type CcO, also with comparisons/contrasts to aa3 type CcOs. The Dinuclear Complex (DNC) is the active catalytic reaction center, containing a heme a3 Fe center and a near lying Cu center (called CuB) where by successive reduction and protonation, molecular O2 is transformed to two H2O molecules, and protons are pumped from an inner region across the membrane to an outer region by transit through the CcO integral membrane protein. Structures, energies and vibrational frequencies for Fe-O and O-O modes are calculated by DFT over the catalytic cycle. The calculated DFT frequencies in the DNC of CcO are compared with measured frequencies from Resonance Raman spectroscopy to clarify the composition, geometry, and electronic structures of different intermediates through the reaction cycle, and to trace reaction pathways. X-ray structures of the resting oxidized state are analyzed with reference to the known experimental reaction chemistry and using DFT calculated structures in fitting observed electron density maps. Our calculations lead to a new proposed reaction pathway for coupling the PR → F → OH (ferryl-oxo → ferric-hydroxo) pathway to proton pumping by a water shift mechanism. Through this arc of the catalytic cycle, major shifts in pKa's of the special tyrosine and a histidine near the upper water pool activate proton transfer. Additional mechanisms for proton pumping are explored, and the role of the CuB+ (cuprous state) in controlling access to the dinuclear reaction site is proposed." @default.
• W3103119587 created "2020-11-23" @default.
• W3103119587 creator A5020410669 @default.
• W3103119587 creator A5031224600 @default.
• W3103119587 creator A5040558103 @default.
• W3103119587 creator A5044742471 @default.
• W3103119587 creator A5057838155 @default.
• W3103119587 creator A5063217793 @default.
• W3103119587 date "2020-01-01" @default.
• W3103119587 modified "2023-10-16" @default.
• W3103119587 title "Coupled transport of electrons and protons in a bacterial cytochrome<i>c</i>oxidase—DFT calculated properties compared to structures and spectroscopies" @default.
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