Simulation data for “Cholesterol Content in the Membrane Promotes Key Lipid-Protein Interactions in a Pentameric Serotonin-Gated Ion Channel”

We investigate, by means of molecular dynamics simulations, the behaviour of the lipid membrane at the interface with the pentameric ligand-gated ion channel 5-HT3 receptor. Three lipid compositions are studied, spanning different concentrations of the phospholipids POPC and POPE and of cholesterol, hence a range of viscosities. A variety of lipid interactions and persistent binding events to different parts of the receptor are revealed in the investigated models. Some of these events result in lipid intercalation within the transmembrane domain, while certain lipids reach out to protein key sections for signal transmission and receptor activation, such as the Cys-loop and the M2-M3 loop. In particular, phospholipids are revealed to play an important role in these interactions, potentially providing a bridge between these two structures. A higher cholesterol content appears to promote lipid persistent binding to the receptor. Molecular dynamics trajectories and data are provided.