Figure 4
Hydration sites of Asp conformers: (a) Asp_H_g+, (b) Asp_H_g−, (c) Asp_H_t, (d) Asp_E_g+, (e) Asp_E_g− and (f) Asp_E_t. Positions of hydration sites are shown as spheres and their occupancies and distances to the nearest polar atoms are labelled, as well as additional contacts such as the OH–π interaction with the carboxyl group (Asp_H_g− andn Asp_E_t) and bridges between side chain and main chain (Asp_H_g+, Asp_H_t and Asp_E_g−). Water distributions are contoured at an occupancy level of 0.10 using a mesh. |