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    • A. James Clark School of Engineering
    • Fischell Department of Bioengineering
    • Fischell Department of Bioengineering Research Works
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    Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA

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    External Link(s)
    https://doi.org/10.1038/ncomms12940
    Date
    2016
    Author
    Huang, Yandong
    Chen, Wei
    Dotson, David L.
    Beckstein, Oliver
    Shen, Jana
    DRUM DOI
    https://doi.org/10.13016/M2VZ1F
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    Abstract
    Escherichia coli NhaA is a prototype sodium-proton antiporter, which has been extensively characterized by X-ray crystallography, biochemical and biophysical experiments. However, the identities of proton carriers and details of pH-regulated mechanism remain controversial. Here we report constant pH molecular dynamics data, which reveal that NhaA activation involves a net charge switch of a pH sensor at the entrance of the cytoplasmic funnel and opening of a hydrophobic gate at the end of the funnel. The latter is triggered by charging of Asp164, the first proton carrier. The second proton carrier Lys300 forms a salt bridge with Asp163 in the inactive state, and releases a proton when a sodium ion binds Asp163. These data reconcile current models and illustrate the power of state-of-the-art molecular dynamics simulations in providing atomic details of proton-coupled transport across membrane, which is challenging to elucidate by experimental techniques.
    Notes
    Data files to accompany the article in Nature Communications, in press.
    URI
    http://hdl.handle.net/1903/18477
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    DRUM is brought to you by the University of Maryland Libraries
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