Assembly of Spinach Chloroplast ATP Synthase Rotor Ring Protein-Lipid Complex
Novitskaia, O., Buslaev, P., & Gushchin, I. (2019). Assembly of Spinach Chloroplast ATP Synthase Rotor Ring Protein-Lipid Complex. Frontiers in Molecular Biosciences, 6, Article 135. https://doi.org/10.3389/fmolb.2019.00135
Published inFrontiers in Molecular Biosciences
DisciplineNanoscience CenterNanoscience Center
© 2019 Novitskaia, Buslaev and Gushchin
Rotor ATPases are large multisubunit membrane protein complexes found in all kingdoms of life. The membrane parts of these ATPases include a ring-like assembly, so-called c-ring, consisting of several subunits c, plugged by a patch of phospholipids. In this report, we use a nature-inspired approach to model the assembly of the spinach (Spinacia oleracea) c14 ring protein-lipid complex, where partially assembled oligomers are pulled toward each other using a biasing potential. The resulting assemblies contain 23 to 26 encapsulated plug lipids, general position of which corresponds well to experimental maps. However, best fit to experimental data is achieved with 15 to 17 lipids inside the c-ring. In all of the simulations, the lipids from one leaflet (loop side of the c subunit) are ordered and static, whereas the lipids from the other leaflet are disordered and dynamic. Spontaneous permeation of water molecules toward Glu61 at the active site is also observed. The presented assembly approach is expected to be generalizable to other protein complexes with encapsulated lipid patches. ...
ISSN Search the Publication Forum2296-889X
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Additional information about fundingThis study was funded by the Russian Foundation for Basic Research according to the research project No. 18-34-00986. We are grateful to the Center for Scientific Computing (CSC-IT Center for Science, Espoo, Finland) for computational resources.
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