A DFT study of the applicability of the charge balance model in two-metal enzymes: The case of cAMP-dependent protein kinase

- We modeled the complexes of the PKA enzyme with MgF3−, AlF4− and AlF3.
- PKA prefers to bind AlF4− (same charge) over AlF3 (same geometry).
- These results agree with experimental data and the charge balance concept.
- The interacting energy is correlated with the amount of charge transferred to PKA.