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. 2024 Jan 10;300(2):105627. doi: 10.1016/j.jbc.2024.105627

Figure 6.

Figure 6

Molecular dynamics simulations of OhyA CTD peptide(550–591) binding a phosphatidylglycerol (PG) bilayer.A, snapshots from the simulation of OhyA CTD peptide(550–591) binding a PG highly mobile membrane mimetic (HMMM) model. B, ensemble-averaged closest distance for each amino acid residue (heavy atoms only) to the membrane cis phosphorus plane along the membrane normal (z) axis calculated over multiple HMMM simulations using the membrane-bound frames (see Experimental procedures) (n = 22). Annotations indicate residue positions that correspond to helices α19 and α20. The black dotted line at y = 0 represents the average position of the phosphorous atoms in the cis leaflet. Residues in helix α19 bound the phosphate plane of the membrane. Mean ± S.D. C, representative closest distance between the top 6 residues (heavy atoms only) predicted to interact with the membrane to the phosphate plane along the membrane normal (z) axis, plotted during the entire 200 ns HMMM binding simulation from replica x105. Inset, ensemble-averaged contact analysis between each residue and PG lipids over multiple HMMM simulations using the membrane-bound frames (see Experimental procedures) (n = 22). Contact between a residue and PG is defined when a residue heavy atom is within 3.5 Å of a PG heavy atom.