Table 1 Binding free energy of BXA for the wild-type CEN and all the I38 mutation models.
Mutation | ΔGbind | Mutation | ΔGbind |
|---|---|---|---|
WT | −8.97 | I38Q | 0.59 |
I38T | −2.3 | I38E | 0.96 |
I38F | −14.84 | I38H | 9.08 |
I38M | −0.65 | I38L | −6.9 |
I38A | −6.52 | I38K | 2.17 |
I38G | −7.6 | I38P | −14.91 |
I38R | 9.45 | I38W | −11.33 |
I38N | −9.01 | I38V | −5.37 |
I38D | −5.71 | I38Y | 0.29 |
I38C | −8.99 | I38S | −4.51 |
