Figure 3.

Hydration of the upper pore region. (A and B) Number of water molecules within 6 Å around S566 located at the center of the upper pore region (see C and D) as a function of simulation time. The water counts for chains A and B are shown using black and red lines, respectively. All traces plot 10 ns (10 frame) running averages for clarity, and the raw data (hydration property analyzed every 1 ns) are represented as gray lines. (C and D) Representative snapshots showing the hydration of the upper pore region in the closed and open states (WT: sim 1 chain A at 1 μs; F518K/Y563K: sim 10 chain A at 1 μs). Water molecules are represented as sticks and balls. Lipid headgroups are shown as sticks. TM4, -5, and -6 are colored in green, while the other TMs are colored in cyan. To see this figure in color, go online.