Computer simulations of voltage-gated potassium channel KvAP

Authors

  • D. Peter Tieleman,

    Corresponding author
    1. Dept. of Biological Sciences, University of Calgary, 2500 University Dr. NW, Calgary, Alberta, Canada T2N 1N4
    • Dept. of Biological Sciences, University of Calgary, 2500 University Dr. NW, Calgary, Alberta, CanadaT2N 1N4
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  • Kindal M. Robertson,

    1. Dept. of Biological Sciences, University of Calgary, 2500 University Dr. NW, Calgary, Alberta, Canada T2N 1N4
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  • Justin L. Maccallum,

    1. Dept. of Biological Sciences, University of Calgary, 2500 University Dr. NW, Calgary, Alberta, Canada T2N 1N4
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  • Luca Monticelli

    1. Dept. of Biological Sciences, University of Calgary, 2500 University Dr. NW, Calgary, Alberta, Canada T2N 1N4
    2. Centre for Biomolecular Interdisciplinary Studies and Industrial Applications, University of Milan, Milan, Italy
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Abstract

The recent crystal structures of the voltage-gated potassium channel KvAP and its isolated voltage-sensing “paddle” (composed of segments S1 to S4) (Jiang et al., Nature 2003, 423, 33–41) challenged existing models of voltage gating and encouraged a large number of experimental and theoretical studies to answer a number of questions about the structure of the physiologically relevant states of voltage-gated potassium channels and their gating mechanism. We describe equilibrium simulations of the KvAP crystal structure. The crystal structure of the full channel undergoes a large conformational change, localized to the S1–S4 domains, as the S1–S4 domains move into the membrane. We also present a model of the closed state, in agreement with the position of the paddle in the paddle model of voltage gating. Finally, we estimate the energetic cost of transferring a single arginine sidechain from water into an octane slab with the approximate hydrophobic thickness of a membrane. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

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