Figure 7.
Characterization of chemical features of the Ebola virus glycoprotein surface for the molecular interactions. An Ebola virus GPΔ-Res structure at 100 ns of MD simulations was used to characterize the chemical features of the protein surfaces for molecular interactions using the Protein Patch Analyzer tool in MOE [56,57,58,59,60]. This program calculates electrostatic or hydrophobic patches on the protein to elucidate the 3D distributions of interaction-prone areas. (A) Molecular patches relevant to electrostatic interactions. Blue portions in the GPΔ-Res structure indicate the positively charged patches with a minimum area of 40 Å2 that potentially interact with negatively charged molecules. (B) Molecular patches relevant to hydrophobic interactions. Green portions indicate the hydrophobic patches with a minimum area of 50 Å2 that were potentially involved in the interactions with the hydrophobic moieties of molecules.