FIGURE 8.

Adaptive biasing force (ABF) simulations of Mla–phospholipid complex revealed a key lipid tail configuration and a lipid escape way. (a) Reported lipid configurations in the MlaDE pocket. PDB IDs 7CHA, 7CGE, 6VBD, 6ZY3 are shown. (b) Two lipid configurations from two independent ABF simulations both ended in a tail‐apart configuration that is the same as reported in PDB IDs 7CGE and 6XBD. (c) Phospholipid escaped to the MlaD crown at a position (red) similar to the detergent density (cyan) solved in the cryo‐EM structure (EMD‐11082, PDB 6Z5U). (d) Phospholipid flipping happens during one simulation. Green spheres indicate the phosphate group of bilayer lipids