3. Binding Free Energies of BH4 Bound to the Wild-Type Protein and I65T, A202T, D282G, and R408W Variants Obtained from the MM/GBSA Calculation .
| system | ΔE VDW | ΔE ELE | ΔG GB | ΔG surf | ΔG bind (kcal/mol) |
|---|---|---|---|---|---|
| BH4–wild type | –27.9 | –16.4 | 32.1 | –4.3 | –16.5 ± 0.5 |
| BH4–I65T | –25.2 | –16.0 | 32.4 | –4.0 | –12.8 ± 0.4 |
| BH4–A202T | –25.7 | –9.3 | 24.8 | –4.0 | –14.2 ± 0.5 |
| BH4–D282G | –26.8 | –14.4 | 29.1 | –4.1 | –16.2 ± 0.4 |
| BH4–R408W | –26.8 | –8.4 | 28.0 | –4.2 | –11.4 ± 0.8 |
a
Binding free energies are presented as the mean ± standard error of mean. All units are in kcal/mol.