Table 5 The binding free energy (ΔGbind) terms of the LaARG-ligand complexes, considering the allosteric site, calculated for 4h, 7g, and 7k with the MM-PBSA method (mean ± standard deviation energies; kcal/mol): van der Waals (ΔEvdW), electrostatic (ΔEelect), solvation (ΔEsolv), and solvent accessible surface area (ΔEsasa).
Ligand | ΔEvdw | ΔEelect | ΔEsolv | ΔEsasa | ΔGbind |
|---|---|---|---|---|---|
| − 27.9 ± 1.41 | − 6.00 ± 2.09 | 20.1 ± 2.08 | − 3.13 ± 0.14 | − 17.0 ± 2.14 |
| − 16.5 ± 1.57 | − 0.28 ± 0.56 | 5.62 ± 1.95 | − 2.23 ± 0.15 | − 13.4 ± 1.95 |
| − 27.7 ± 1.75 | − 2.89 ± 0.67 | 17.3 ± 1.08 | − 3.11 ± 0.18 | − 16.6 ± 1.76 |
