Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation.

Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation. Research Abstract Details 

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Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation. Abstract Text:

Jiancong Xu,Gregory A Voth,

The membrane-bound enzyme cytochrome c oxidase, the terminal member in the respiratory chain, converts oxygen into water and generates an electrochemical gradient by coupling the electron transfer to proton pumping across the membrane. Here we have investigated the dynamics of an excess proton and the surrounding protein environment near the active sites. The multi-state empirical valence bond (MS-EVB) molecular dynamics method was used to simulate the explicit dynamics of proton transfer through the critically important hydrophobic channel between Glu242 (bovine notation) and the D-propionate of heme a(3) (PRDa(3)) for the first time. The results from these molecular dynamics simulations indicate that the PRDa(3) can indeed re-orientate and dissociate from Arg438, despite the high stability of such an ion pair, and has the ability to accept protons via bound water molecules. Any large conformational change of the adjacent heme a D-propionate group is, however, sterically blocked directly by the protein. Free energy calculations of the PRDa(3) side chain isomerization and the proton translocation between Glu242 and the PRDa(3) site have also been performed. The results exhibit a redox state-dependent dynamical behavior and indicate that reduction of the low-spin heme a may initiate internal transfer of the pumped proton from Glu242 to the PRDa(3) site.

Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation. Publishing Authors By Initials

J Xu,GA Voth,

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Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Biochimica et biophysica acta

VOLUME: 1777

Page Numbers: 196-201

Journal Abbreviation: Biochim. Biophys. Acta

ISSN: 0006-3002

DAY: 4

MONTH: 12

YEAR: 2007

Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation.

AFFILIATION: Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, 315 S. 1400 E., Rm 2020, Salt Lake City, Utah 84112-0850, USA.

Country: Netherlands

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MEDLINETA: Biochim Biophys Acta

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