TABLE 4.
ΔΔG values calculated by FoldX for mutations at different temperatures
| Substitution | ΔΔG valuea (kcal mol−1) at temp |
||
|---|---|---|---|
| 298 K | 328 K | 353 K | |
| Glu124Ile (WT to M1)b | −3.83 | −3.77 | −3.52 |
| Thr178Ala (WT to M2)b | −0.16 | −0.12 | −0.09 |
| Ser271Gly (WT to M3)b | 1.07 | 1.05 | 1.01 |
| Glu124Ile (MD M1)c | −4.11 | −4.07 | −4.12 |
| Thr178Ala (MD M2)c | −1.01 | −1.01 | −1.02 |
| Ser271Gly (MD M3)c | −4.82 | −4.97 | −5.10 |
a
The predicted ΔΔG value is a measure of the changes in the Gibbs free energy (ΔG) induced by the mutations. The stabilizing mutations have a negative value (ΔΔG).
b
The crystal structure of BspPelA (PDB accession no. 3VMW) was used for FoldX calculations. M1 represents the Glu124Ile mutant, M2 represents the Thr178Ala mutant, and M3 represents the Ser271Gly mutant.
c
The last snapshot of the MD simulation of the mutant in water at 353 K (10 ns) was used for FoldX calculations (mutant mutated back to the wild type).