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Functional regulation of aquaporin dynamics by lipid bilayer composition

Author

Listed:
  • Anh T. P. Nguyen

    (University of Illinois Urbana-Champaign)

  • Austin T. Weigle

    (University of Illinois Urbana-Champaign)

  • Diwakar Shukla

    (University of Illinois Urbana-Champaign
    University of Illinois Urbana-Champaign
    University of Illinois Urbana-Champaign
    University of Illinois Urbana-Champaign)

Abstract

With the diversity of lipid-protein interactions, any observed membrane protein dynamics or functions directly depend on the lipid bilayer selection. However, the implications of lipid bilayer choice are seldom considered unless characteristic lipid-protein interactions have been previously reported. Using molecular dynamics simulation, we characterize the effects of membrane embedding on plant aquaporin SoPIP2;1, which has no reported high-affinity lipid interactions. The regulatory impacts of a realistic lipid bilayer, and nine different homogeneous bilayers, on varying SoPIP2;1 dynamics are examined. We demonstrate that SoPIP2;1’s structure, thermodynamics, kinetics, and water transport are altered as a function of each membrane construct’s ensemble properties. Notably, the realistic bilayer provides stabilization of non-functional SoPIP2;1 metastable states. Hydrophobic mismatch and lipid order parameter calculations further explain how lipid ensemble properties manipulate SoPIP2;1 behavior. Our results illustrate the importance of careful bilayer selection when studying membrane proteins. To this end, we advise cautionary measures when performing membrane protein molecular dynamics simulations.

Suggested Citation

  • Anh T. P. Nguyen & Austin T. Weigle & Diwakar Shukla, 2024. "Functional regulation of aquaporin dynamics by lipid bilayer composition," Nature Communications, Nature, vol. 15(1), pages 1-19, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-46027-y
    DOI: 10.1038/s41467-024-46027-y
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    References listed on IDEAS

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    1. Diwakar Shukla & Yilin Meng & Benoît Roux & Vijay S. Pande, 2014. "Activation pathway of Src kinase reveals intermediate states as targets for drug design," Nature Communications, Nature, vol. 5(1), pages 1-11, May.
    2. Ruo-Xu Gu & Bert L. Groot, 2023. "Central cavity dehydration as a gating mechanism of potassium channels," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
    3. Ruo-Xu Gu & Bert L. de Groot, 2020. "Lipid-protein interactions modulate the conformational equilibrium of a potassium channel," Nature Communications, Nature, vol. 11(1), pages 1-10, December.
    4. Jared Ostmeyer & Sudha Chakrapani & Albert C. Pan & Eduardo Perozo & Benoît Roux, 2013. "Recovery from slow inactivation in K+ channels is controlled by water molecules," Nature, Nature, vol. 501(7465), pages 121-124, September.
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