Figure 1.

The four different AE1 configurations used in the simulations. (A) Each structure is a side view of the dimeric AE1 conformations after the initial model building (see Methods) showing the relative positions of the mdAE1 (upper) and cdAE1 (lower). The two AE1 subunits are represented in orange and cyan ribbon diagrams with the linker regions in red and blue, respectively. The cdAE1 C-terminal dimerization arms (residues 314–347) are shown in green, facing the mdAE1 (i.e., rev-V conformers) or the cytoplasmic side (i.e., V conformers). A purple arrow shows the direction of the V-shape groove formed by the cdAE1 dimerization arms. (B) Snapshots from different time points during the CG-MD simulations show the interaction of cdAE1 and mdAE1. Phosphate groups from the lipid bilayer are shown as gray spheres. See also Figs. S1 and S2. To see this figure in color, go online.