Figure 5
Experimental relative affinities (ΔΔG°) versus relative ZD-s for Bn-Bs interaction. (A) Plot referred to data reported in Table 2, i.e. 16 variants of Bn-Bs without water molecules at the interface and protonated form of H102ABn. The fitting line equation is ΔΔG° = 1.57 + 0.73ΔZD-s, R = 0.77, p(R) = 0.00046, N = 16, where R is the correlation coefficient, p(R) is the probability of such coefficient and N is the number of points. (B) Correlative model derived from the one at point (A) by leaving out four points. The dataset in this plot is limited to the 11 variants of Bn-Bs, for which water positions could be defined at acceptably high resolution (Table 3). The correlation equation and its parameters are: ΔΔG° = 0.35 + 0.95ΔZD-s, R = 0.79, p(R) = 0.0041, N = 11. (C) Same data set as in B, but with ZD-s derived by docking simulations with explicit interfacial water molecules and H102Bn in its protonated state. The correlation equation and its parameters are, respectively: ΔΔG° = 0.06 + 1.22ΔZD-s, R = 0.90, p(R) = 0.00017, N = 11.