Fig. 3

Solvation analysis of the VP24-KPNA5 complexes. In parts a, b and c the spheres represent the most visited grid points coloured from red to blue, with red being a low density grid point (short temporal permanence [ps] of water molecules) and blue a high density grid points (long temporal permanence [ns] of waters). a) High density grid points were found close to the residues N185, H186, E203, P204 and D205 in the Ebola virus VP24 with human KPNA5 complex. b) The Ebola virus mutant R137A VP24-KPNA5 complex at the interface is characterized only by low density grids points meaning that waters are not trapped and consequently do not contribute to the stabilization of the complex. The mutation induces a long-range destabilization of the complex determining the creation of a cleft at the interface where waters can freely enter and exit. c) For the Reston virus VP24 complex, the analysis of solvation at the interface identified high-density grid points close to the residues E203, P204, D205, D124 and R137