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Dynamics of the Plasma Membrane Proton Pump

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Abstract

Proton transfer over distances longer than that of a hydrogen bond often requires water molecules and protein motions. Following transfer of the proton from the donor to the acceptor, the change in the charge distribution may alter the dynamics of protein and water. To begin to understand how protonation dynamics couple to protein and water dynamics, here we explore how changes in the protonation state affect water and protein dynamics in the AHA2 proton pump. We find that the protonation state of the proton donor and acceptor groups largely affects the dynamics of internal waters and of specific hydrogen bonds, and the orientation of transmembrane helical segments that couple remote regions of the protein. The primary proton donor/acceptor group D684, can interact with water molecules from the cytoplasmic bulk and/or other protein groups.

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Acknowledgments

This work was supported in part by the Marie Curie International Reintegration Award FP7-PEOPLE-2010-RG 276920 (to A-NB) and by an allocation of computing time from the North-German Supercomputing Alliance (HLRN bec00076). FG was supported in part by the DFG Collaborative Research Center SFB 1078 ‘Protonation dynamics in protein function’, Project C4 (to A-NB).

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  1. Theoretical Molecular Biophysics, Department of Physics, Freie Universitaet Berlin, Arnimallee 14, 14195, Berlin, Germany

    Federico Guerra & Ana-Nicoleta Bondar

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  1. Federico Guerra
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  2. Ana-Nicoleta Bondar
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Correspondence to Ana-Nicoleta Bondar.

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Guerra, F., Bondar, AN. Dynamics of the Plasma Membrane Proton Pump. J Membrane Biol 248, 443–453 (2015). https://doi.org/10.1007/s00232-014-9732-2

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