Table 1. Effect of Single Mutations on C10 Binding to T3 in t-PlaF WT and Two Variants Identified from fldMD Simulations.
| PlaF | occurrencea | average bottleneck radiusb,c | C10 binding eventsd | effective binding free energye |
|---|---|---|---|---|
| WT | 27.75 | 2.29 ± 0.32 | 8.61 | –16.5 ± 0.5 |
| F229W | 24.78 | 1.67 ± 0.31 | 6.90 | –17.9 ± 0.6 |
| L177W | 28.37 | 1.70 ± 0.34 | 5.42 | –21.3 ± 1.5 |
a
In %; frequency of occurrence of T3 in CAVER.
b
Data was calculated with CAVER using a probe radius of 1.2 Å.
c
In Å; the average and SD are given.
d
In %; frequency that describes the number of T3-bound frames compared to the total number of frames.
e
In kcal mol–1; the average and SEM are given.