Table 2.
Dissociation constants determined by fitting the equilibrium competition binding curves. The KD values were determined by fitting the curves in Figure 4D to the competition model shown in Figure 4A and fixing KD* = 0.5 nM. The ΔΔG0 values were calculated by reference to the KD* value for FAM labeled P42 using ΔΔG0 = −RT ln (KD*/KD) and ΔΔGcalc are the values predicted by FoldX from the crystal structure.
| Variants | KD
(nM) |
ΔΔG0 (kcal.mol−1) | ΔΔGcalc (kcal.mol−1) from FoldX |
|---|---|---|---|
| P42,G41C | 4.5 ± 0.5 | 1.3 ± 0.1 | |
| P42,G41C,F5A | 150 ± 40 | 3.3 ± 0.9 | 4.4 |
| P42,G41C,P8A | 80 ± 20 | 3.0 ± 0.8 | 2.4 |
| P42,G41C,R12A | 2.9 ± 0.6 | 1.0 ± 0.2 | 1.7 |
| P42,G41C,I28A | 2700 ± 1100 | 5.0 ± 2.0 | 3.5 |
| P68 | 8.2 ± 0.6 | 1.7 ± 0.1 |