FIGURE 2. MD simulation of ATP-bound rice AGPase (L1 and S1) subunits. (A) Graphs represent RMSD profiles of rice AGPase backbone atoms and ATP. (B) Superimposed view of ATP-bound L1 (left panel) and S1 (right panel) snapshots (collected at 10 ns interval from respective trajectories), indicating dynamic stability of ATP in the binding cavity. (C) Total number of H-bonds formed between ATP and AGPase subunits as a function of simulation time. (D) Comparative overview of in-detail molecular interactions observed. (E) Comparative overview of ATP-binding residues observed in potato (bold black fonts) and rice (colored-bold fonts) AGPase subunits.