FIGURE 6.

Mobility of waters through the back door during a 200-ps simulation. This figure demonstrates the ability of waters to exchange between the γ-phosphate/P_i-binding site and the exterior solvent during a simulation of MD_dc·Mg·ADP·P_i in the MD_dc·Mg·ADP·BeF_x conformation. The simulation was performed at 300 K. The trajectories of 17 different water molecules sampled at 100-fs intervals throughout the simulation are represented by purple spheres. The backbone shown is that of the starting conformation with the 25-kDa tryptic fragment colored green, the 50-kDa fragment colored red, and the 20-kDa fragment colored blue. Mg·ADP·BeF_x (orange) from the MD_dc·Mg·ADP·BeF_x structure is shown for reference.