Figure 7
Plot of experimental ΔG° versus ZD-s for the β-Tryp-BPTI complex, where K15BPTI was substituted in eight different amino acids named by their one-letter code. (A) Results of docking simulations starting from the X-ray structures of the eight mutants, including explicit water molecules. The fitting line equation is ΔG° = 17.9 - 0.57ZD-s, R = 0.86, p(R) = 0.006 and N = 8. (B) Correlation model derived by docking simulations on the same molecular models as in (A) but without explicit water molecules. The fitting line equation is ΔG° = 14.8 - 0.50ZD-s, R = 0.82, p(R) = 0.012 and N = 8. (C) Correlation model derived from docking simulations starting from the in silico-modelled structures of the eight mutants, with no interface water molecules. The fitting line equation is ΔG° = 24.2 - 0.72ZD-s, R = 0.79, p(R) = 0.019 and N = 8.