Table 2.
Average values and standard deviation of parameters taken from 50 ns of trajectories.
| Complexes | RMSD (Å) | Number of H-Bond | Rg (Å) |
|---|---|---|---|
| Lig5H9-5DPF 1 | 1.11 ± 0.13 | 1.48 ± 1.68 | 5.36 ± 0.52 |
| Lig783-5DPF | 0.93 ± 0.08 | 0.17 ± 0.54 | 3.56 ± 0.02 |
| Lig1022-5DPF | 1.02 ± 0.11 | 0.09 ± 0.32 | 5.88 ± 0.86 |
| Lig1392-5DPF | 1.10 ± 0.15 | 0.35 ± 0.82 | 4.25 ± 0.04 |
| Lig2177-5DPF | 0.90 ± 0.07 | 0.46 ± 0.73 | 5.78 ± 0.29 |
| Lig3444-5DPF | 0.98 ± 0.08 | 0.74 ± 1.26 | 3.87 ± 0.03 |
| Lig6199-5DPF | 0.97 ± 0.08 | 0.05 ± 0.26 | 4.99 ± 0.14 |
1 5H9 (N-[(S)-([(benzyloxy) carbonyl]amino methyl)(hydroxy)phosphoryl]-l-leucyl-4-methyl-l-leucine) was our reference molecule and was re-docked using the same docking procedure employed for the rest of the ligands.