A computational protocol to evaluate the effects of protein mutants in the kinase gatekeeper position on the binding of ATP substrate analogues

Table 2 IC₅₀ and predicted energies computed before and after minimization for four kinase-PP1 complexes

Protein-PP1 complexes	IC₅₀ (μM)	Predicted interaction energies (kcal/mol)	Predicted interaction energies after minimization (kcal/mol)
Fyn-PP1	0.05 ± 0.02	−36.81	−44.30
FynT339A-PP1	0.005 ± 0.002	−36.21	−45.83
Abl-PP1	0.3 ± 0.03	−32.93	−43.54
AblT334A-PP1	0.03 ± 0.005	−33.86	−42.95

ISSN: 1756-0500