Table 2. Energetic Costs of the Active Site Rearrangements upon Binding of the Distinct Drugs Considered as the Protein Internal Energies Obtained with the Molecular Generalized Born Surface Area (MM-GBSA) Method and Reported as the Sum of the Internal Bonds, Angles, and Dihedral Protein Contributions.
| Bond | Angles | Dihedrals | Total | |
|---|---|---|---|---|
| LTZ | 1740.3 ± 89.2 | 3166.5 ± 104.2 | 6802.4 ± 40.7 | 11709.2 ± 143.1 |
| EXE | 54.0 ± 8.4 | 3864.8 ± 43.3 | 5835.2 ± 27.3 | 9754.0 ± 51.9 |
| EXEa | 48.2 ± 0.8 | 3861.6 ± 43.3 | 5828.6 ± 29.6 | 9738.4 ± 52.5 |
| 1 | 2083.1 ± 47.2 | 3519.2 ± 50.7 | 6791.7 ± 36.9 | 12394.0 ± 78.5 |
| 1a | 2089.6 ± 39.6 | 3523.6 ± 35.6 | 6879.0 ± 37.9 | 12492.2 ± 65.4 |
| 2 | 1933.0 ± 30.2 | 3314.8 ± 52.8 | 6810.3 ± 40.9 | 12058.1 ± 73.3 |
| 2a | 1862.6 ± 32.3 | 3306.9 ± 41.8 | 6785.1 ± 34.3 | 11954.6 ± 63.0 |
| 3 | 1901.7 ± 33.1 | 3351.7 ± 46.3 | 6798.9 ± 31.6 | 12052.3 ± 65.1 |
| 3a | 1961.3 ± 31.7 | 3374.9 ± 41.2 | 6829.4 ± 26.3 | 12165.6 ± 58.3 |