FIGURE 4.

Simulations snapshots showing the entry of water between helices M5, M7, and M8 for the (A) WT and (B) PHOS simulation at 55 ns. Water molecules within 8 Å of Asp⁹²⁶ and within the M5-M7-M8 cavity are shown as purple spheres. K⁺ ions are shown as small red spheres. Y and D refer to residues Tyr¹⁰¹⁶ and Asp⁹²⁶, respectively. Helices M5, M7, M8, and M10 are shown in transparent green, black, black and blue, respectively. The loop connecting M8 and M9, and the last 13 C-terminal residues are shown as orange ribbons. A larger number of water molecules populate the cavity between M5, M7, and M8 in the PHOS simulation. Please refer to supplemental Movies 1, 2, and 3 for dynamics of entry of water molecules.