Table 7: Free energies of binding (∆Gbind) of each docked receptor-drug pair. The predicted differential ligand affinity is given by ∆∆Gmut = ∆Gbind,mut −∆Gbind,wt. All values in kcal/mol.
| Receptor |
Valproate |
Phenytoin |
Carbamazepine |
Phenobarbital |
| wildtype |
-4.28 |
-5.48 |
-6.35 |
-5.24 |
| G185V |
-3.90 |
-6.38 |
-6.27 |
-5.62 |
| R593C |
-5.21 |
-5.52 |
-6.37 |
-5.74 |
| E566K |
-5.53 |
-6.17 |
-5.55 |
-6.15 |
| Q1107P |
-5.50 |
-5.47 |
-6.66 |
-5.52 |
| A999T |
-5.15 |
-5.65 |
-6.67 |
-6.48 |
| ∆∆GG185V
|
0.38 |
-0.90 |
0.08 |
-0.38 |
| ∆∆GR593C
|
-0.93 |
-0.04 |
-0.02 |
-0.5 |
| ∆∆GE566K
|
-1.25 |
-0.69 |
0.80 |
-0.91 |
| ∆∆GQ1107P
|
-1.22 |
0.01 |
-0.31 |
-0.28 |
| ∆∆GA999T
|
-0.87 |
-0.17 |
-0.32 |
-1.24 |