Atomistic insights into cardiolipin binding sites of cytochrome c oxidase

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Malkamäki , A E M & Sharma , V 2019 , ' Atomistic insights into cardiolipin binding sites of cytochrome c oxidase ' , Biochimica et Biophysica Acta. Bioenergetics , vol. 1860 , no. 3 , pp. 224-232 .

Title: Atomistic insights into cardiolipin binding sites of cytochrome c oxidase
Author: Malkamäki, Aapo Erkki Matias; Sharma, Vivek
Contributor organization: Materials Physics
Institute of Biotechnology
Date: 2019-03-01
Language: eng
Number of pages: 9
Belongs to series: Biochimica et Biophysica Acta. Bioenergetics
ISSN: 0005-2728
Abstract: Mitochondrial cytochrome c oxidase couples the reduction of oxygen to proton pumping. Despite an overall good understanding of its molecular mechanism, the role of cardiolipin in protein function is not understood. Here, we have studied the cardiolipin-protein interactions in a dynamic context by means of atomistic molecular dynamics simulations performed on the entire structure of monomeric and dimeric forms of the enzyme. Several microseconds of simulation data reveal that the crystallographic cardiolipin molecules that glue two monomers together bind weakly in hybrid and single-component lipid bilayers and dissociate rapidly. Atomistic simulations performed in the absence of tightly bound cardiolipin molecules strongly perturb the structural integrity of subunits III and Vila, thereby highlighting an indispensable nature of lipid-protein interactions in enzyme function such as proton uptake and oxygen channeling. Our results demonstrate the strength of molecular simulations in providing direct atomic description of lipid-protein processes that are difficult to achieve experimentally.
Subject: Molecular dynamics simulations
Lipid-protein interactions
Proton pumping
Energy transduction
114 Physical sciences
1182 Biochemistry, cell and molecular biology
Peer reviewed: Yes
Rights: cc_by
Usage restriction: openAccess
Self-archived version: publishedVersion
Funder: Valtion perusrahoitus/hankkeet
Grant number:

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