Figure 6.

Isosurface of water density in the ligand-binding pocket of A_2A with (A) adenosine or (B) UK432097. The water density is averaged over 0.1–0.9 μs, and the isosurface with 0.3 of the bulk water density is drawn in green. In each figure, H6 and H7 are marked by VI and VII, respectively, the ligand is shown in red, and Asn-253 on H6 and His-278 on H7 are shown in blue. The portion of the ligand buried in isosurface is rendered with thinner lines. The second trajectory results are shown in Fig. S4.