Table 2.

Calculated free energy differences between wild-type protein and the three mutant proteins

Mutant ΔGf ΔG+ATP ΔGu3 ΔGu5 ΔΔGbind ΔΔGfold(3) ΔΔGfold(5)
A272V –101.4±1.0 –94.8±0.7 –91.9±0.4 –93.2±0.4 –6.6±1.2 –9.6±1.0 –8.2±1.0
G328N –337.5±3.4 –347.1±1.9 –357.6±0.7 –361.0±0.8 9.7±3.9 20.1±3.5 23.5±3.5
F404I 9.8±0.8 12.8±0.9 12.9±0.5 9.0±0.6 –2.9±1.2 –3.1±0.9 0.8±1.0
  • ΔGf denotes the free energy difference for the folded and ligand-free protein, ΔG+ATP for the Mg2+-ATP bound complex, ΔGu3 for the tripeptide, and ΔGu5 for the pentapeptide. ΔΔGbindGf–ΔG+ATP denotes the ATP binding free energy difference between wild type and the respective mutant, ΔΔGfold(3) between ΔGf and ΔGu3, and ΔΔGfold(5) between ΔGf and ΔGu5. All energies are given in kJ/mol