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Title: Regulation of electron and proton transfer by the protein matrix of cytochrome C oxidase
Authors: Farantos, Stavros C. 
Guallar, Victor 
Varotsis, Constantinos 
Daskalakis, Vangelis 
Farantos, Stavros C. 
Major Field of Science: Engineering and Technology
Field Category: Chemical Sciences;ENGINEERING AND TECHNOLOGY
Keywords: Electron Transport Complex IV;Heme;Heme a3
Issue Date: 7-Apr-2011
Source: Journal of Physical Chemistry B, vol. 115, no. 13, pp. 3648-3655
Volume: 115
Issue: 13
Start page: 3648
End page: 3655
Journal: The Journal of Physical Chemistry B 
Abstract: Cytochrome c oxidase (CcO) catalyzes the four-electron reduction of molecular oxygen to water and couples this reduction to the pumping of four protons through the protein matrix. Water molecules inside the protein are involved in the proton pumping activity as proton carriers. A highly conserved water molecule, among different CcO enzymes, lies between the heme a 3 propionates. Here, we show, by quantum mechanical/molecular mechanical (QM/MM) simulations, that this conserved water molecule can transfer its proton to propionate-A. His403 residue coordinates to the Mg site near the so-called water pool. By both QM/MM and molecular dynamics calculations, we demonstrate that the also conserved His403 residue, adjacent to the heme a 3 propionate-A, plays a role of a valve controlling the protonation state of the propionate-A/Asp399 pair. This, in turn, controls the oxidation state of the heme a 3 iron, linking in this way, the D-proton pathway to the water pool
ISSN: 1520-5207
DOI: 10.1021/jp1115993
Rights: © American Chemical Society
Type: Article
Affiliation : Cyprus University of Technology 
Foundation of Research and Technology of Greece 
University of Crete 
Barcelona Supercomputing Center 
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