Fig 8. Self-assembly of stx1A in an asymmetric bilayer.

(A) Snapshot of the insertion of stx1A in in the self- assembled bilayer (200 ns). The protein is shown in vdw representation and colored according to residue type. The lipids are shown in grey with phosphate group of phospholipids colored in tan and headgroup of cholesterol in purple. The PIP2 molecules are shown in orange. (B) Alignment of Stx1A (i) and surrounding PIP2 densities for Stx1A wt (ii) and 5RK/A mutant (iii) calculated from last 100 ns of three independent simulations. (C) Relative frequency of PIP2 interactions with residues 245 to 270 from the last 100 ns of 3 independent 200 ns simulations of Stx1A wt (filled bars) and 5RK/A mutant (open bars) (D) Trajectories of interaction of 3 individual PIP2 molecules (mol1 to mol3) with residues 245–270 of stx1A from one of the simulations.