Figure 5.

Crystal structure internal surface of chain B (grey surface), valpromide molecule (white stick) and three crystal water molecules (cyan spheres) aligned to results from AQUA-DUCT from 1st MD simulation. For picture clarity, only part of the raw trajectories and inlets from TM1 cluster (green spheres) are shown. Orange wireframe represents object area, green lines—water molecules trajectories in object area, yellow lines—water molecules trajectories which leave active site and re-enter it. Note, that cavity I (blue surface) holds the tail of valpromide, and one additional water molecule. The second tail of valpromide is located inside cavity III (magenta surface) and cavity II (cyan surface) can accommodate two water molecules (catalytic and additional).