Fig 6. Mean relative effective binding energies of ATP or glutamate.

(A): Time-series of effective binding energies calculated for 4000 snapshots extracted in 20 ps intervals from the last 80 ns of MD simulations of glutamate bound to wild type GS in the GS_ATP+GLU state (black line) and least-squares line of best fit from a correlation analysis (grey line). The mean of the effective binding energies and the slope of the least-squares line of best fit are given in the legend. (B): Mean effective binding energies with respect to wild type GS (ΔΔG, eq 1). ΔΔG values were calculated by the MM-PBSA approach for ATP in the GS_ATP state and for glutamate in the GS_ATP+GLU state for GS mutants R324C, R324S, and R341C. Error bars indicate SEM _total (eq 3); stars indicate a significant difference (p < 0.05) between wild type and mutant.