Table 4 The binding free energy (ΔGbind) terms of the LaARG-ligand complexes, considering the active site, calculated for 4e, 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 |
|---|---|---|---|---|---|
| − 30.0 ± 1.67 | − 19.2 ± 1.57 | 34.9 ± 2.50 | − 3.46 ± 0.12 | − 17.8 ± 2.18 |
| − 17.1 ± 1.63 | − 6.46 ± 1.45 | 5.14 ± 1.17 | − 2.26 ± 0.13 | − 20.6 ± 2.11 |
| − 17.3 ± 1.26 | − 2.99 ± 1.10 | 15.1 ± 2.70 | − 2.30 ± 0.16 | − 7.49 ± 2.21 |
