Structural basis of lateral gate dynamics at the outer membrane lipopolysaccharide holo-translocon

Cα Root Mean Square Fluctuation (RMSF) analysis of protein complexes. RMSF values were calculated for the Cα atoms of each residue across all simulated complexes to assess residue-level flexibility. Line graphs represent the average RMSF across three independent simulation repeats, with standard deviation shown at each residue position. Regions of elevated RMSF indicate increased structural mobility, while lower values reflect more rigid or stable regions. Simulations are shown for the five contracted (a, c, e, g, and i) and extended (b, d, f, h, and j) states for (a, b) LptDE, (c, d) LptDEM, (e, f,) LptDEY, (g, h) LptDEMY, and (l, j) LptDEMY with bound KLA, in simulations where both (A) LptD and (B) LptE are present. Meaurements of (C) LptM RMSFs are shown for (a, b) LptDEM, (c, d) LptDEMY, and (e, f) LptDEMY. While calculations of (D) LptY RMSFs are shown for (a, b) LptDEY, (c, d) LptDEMY, and (e, f) LptDEMY.