Figure 6.

Computational mutagenesis identifies compatible models. Comparison of the mutagenesis obtained in TOXCAT (same as Figure 5b) with the computational mutagenesis performed on the five CATM models (a–e). The comparison suggests that Model 2 is the best fit to the experimental data, followed by Model 4. (f) A linear combination of Model 2 (60%) and Model 4 (40%) produces an excellent fit to the data, suggesting that the TM of ADCK3 may be in equilibrium between at least two conformations in the TOXCAT system.