Protein Structure from Scientific Research

(Top) QM/MM (UB3LYP-6-31G*/OPLS2005) geometry optimized structures of the active site of XenA in the (RSH+2), (TSH+2), and (PSH+2) configurations with 2 during the proton transfer. The substrate 2 and 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. In the (TSH+2) structure, the transient Hw atom is also depicted as a gray ball. (Bottom) Schematic of each configuration showing key distances (red) and dihedrals (blue).

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