Calculated Binding Free Energy Shifts (kcal/mol) in Comparison with Those Derived from Experimental Data.

The data were determined using both tobacco mtPPO and hPPO wild type proteins and the indicated mutants.[a] The kinetic data of tobacco PPO mutants were reported in ref. 20.[b] ΔΔ = Δ (MT) -Δ (WT).[c] ΔΔGcalt. were calculated by Computational Mutation Scanning (CMS) protocol based on the WT binding model (see ref. 42).[d] ΔΔGexpt. (kcal/mol) = −RT ln(KmMut/KmWT), where R is the ideal gas constant, and T is the temperature in K.