Table 1.
Relative free energies of binding (kcal/mol)
Changes in binding free energy (ΔΔGbind) for WT and eight mutant variants of Pup2 were calculated using multisite λ-dynamic simulations at two temperatures (30 and 50 °C)
| Residue identity |
ΔΔGbind at 30 °C | ΔΔGbind at 50 °C | ||
|---|---|---|---|---|
| 76 | 113 | 204 | ||
| C | T | L | 0.00 ± 0.81 | 0.00 ± 0.73 |
| C | T | Q | −0.01 ± 1.40 | −0.37 ± 1.20 |
| C | M | L | −0.20 ± 0.93 | −2.10 ± 0.26 |
| C | M | Q | −0.24 ± 0.88 | −1.48 ± 0.34 |
| R | T | L | 5.15 ± 0.53 | 6.07 ± 0.16 |
| R | T | Q | 4.46 ± 0.38 | 7.12 ± 0.24 |
| R | M | L | 4.34 ± 0.12 | 5.21 ± 0.25 |
| R | M | Q | 3.79 ± 0.23 | 6.27 ± 0.19 |