Molecular dynamics simulations of rhodomyrtone binding to 3:1 POPG/POPE bilayers (100 ns).

(A) Structure of rhodomyrtone. Polar residues are displayed in blue, non-polar residues in red. (B) Membrane state before binding of rhodomyrtone (orange). (C) POPE (green) and POPG (blue) are dragged out of the bilayer by rhodomyrtone. (D) The compound induces tighter head group packing in the outer membrane leaflet, promoting wider fatty acid spreading in the inner leaflet (arrows), resulting in higher membrane fluidity. (E-F) Binding of rhodomyrtone to lipid head groups affects the arrangement of fatty acid chains within the bilayer. Rearrangement of lipids bound by rhodomyrtone (blue) also affects fatty acid chain packing in the inner leaflet (arrows).