Table 5.
Comparing amino distance variation from Lys121 to Glu85 while the protein is in an unbound condition and targets the ligand during docking and MD.
| Docking | 0 ns | Stable | 20 ns | |
|---|---|---|---|---|
| 121/85 | 121/85 | 121/85 | 121/85 | |
| Unbound | 20.783 | 20.783 | 19.916 | 20.215 |
| (0) | (−0.867) | (−0.568) | ||
| 506 | 19.162 | 18.861 | 17.974 | 17.990 |
| (−0.301) | (−1.188) | (−1.172) | ||
| D3G | 19.162 | 18.327 | 15.578 | 15.450 |
| (−0.835) | (−3.584) | (−3.712) | ||
| Pt3G | 19.162 | 19.597 | 19.111 | 19.033 |
| (0.435) | (−0.051) | (−0.129) | ||
| C3G | 19.162 | 16.356 | 16.033 | 16.199 |
| (−2.806) | (−3.129) | (−2.963) | ||
| M3G | 19.162 | 17.792 | 16.487 | 16.567 |
| (−1.37) | (−2.675) | (−2.595) | ||
| P3G | 19.162 | 17.714 | 17.519 | 17.587 |
| (−1.448) | (−1.643) | (−1.575) | ||
| Pa3G | 19.162 | 18.642 | 18.078 | 18.102 |
| (−0.52) | (−1.084) | (−1.060) | ||
| Anthocyanin average | 19.162 | 18.071 | 17.134 | 17.156 |
| (−1.091) | (−2.028) | (−2.006) |