Protein Structure from Scientific Research

(Top) QM/MM (UB3LYP-6-31G*/OPLS2005) geometry optimized structures of the active site of XenA in the (RSH+1), (TSH+1), and (PSH+1) configurations with1during the proton transfer. The substrate1and LuF are shown in yellow sticks, side chains of active site residues are shown in light gray sticks, and water is displayed in the ball and stick representation. (Bottom) Schematic of each configuration showing key distances (red) and dihedrals (blue).

DOI