Fig. 4.

MD analysis of H₂O close to the γ-phosphate and Gln137. (A, C, and E) Schematic representation of analysis conditions applied around ATP and Gln137. (B, D, and F) Cumulative probability of H₂O with applied conditions from A, C, and E. (G) G-actin model, resulting from the combination of actin-DNaseI structure (PDB 1ATN) and ATP and ATP-bound Mg²⁺ of PDB 2V52. (H) Typical snapshot of MD simulation frame, satisfying all conditions from E. ATP and actin, sticks. Waters coordinated by Mg²⁺ are shown as blue, green, and purple spheres.