Figure 2.

(A) Probability distribution of the group specific water density fluctuations ([⟨N²⟩ – ⟨N⟩²]/⟨N⟩), calculated within spherical observation volumes around each surface group of the three MMP surfaces. The corresponding 3D spatially resolved maps are also shown for MMP14-WT (B), MMP9-WT (C), and MMP14-SIA (D). In the maps, each sphere identifies one hydrophilic/-phobic group at the MMP surface, while the color coding provides the magnitude of local water density fluctuations within a 3.5 Å radius from the group. The second color scale reports the associated free energy of wetting for the surface groups, ΔG_wetting in k_BT units (as deduced from eq 1). The green and gray arrows in panels (B) and (D) highlight two examples of surface patches containing mutated residues, L117K and G285S, respectively, which have been mutated from hydrophobic in MMP14-WT to hydrophilic in MMP-SIA.