Table 6.
Comparing amino-acid distance variation from Tyr113 to Glu85 while the protein is in an unbound condition and targets the ligand during docking and MD.
| Docking | 0 ns | Stable | 20 ns | |
|---|---|---|---|---|
| 113/85 | 113/85 | 113/85 | 113/85 | |
| Unbound | 13.581 | 13.581 | 14.015 | 14.398 |
| (0) | (0.43) | (0.817) | ||
| 506 | 13.306 | 11.994 | 11.799 | 11.690 |
| (−1.312) | (−1.507) | (−1.616) | ||
| D3G | 13.306 | 11.335 | 11.725 | 11.626 |
| (−1.971) | (−1.581) | (−1.680) | ||
| Pt3G | 13.306 | 12.024 | 11.698 | 11.522 |
| (−1.282) | (−1.608) | (−1.784) | ||
| C3G | 13.306 | 11.276 | 10.972 | 10.945 |
| (−2.03) | (−2.334) | (−2.361) | ||
| M3G | 13.306 | 12.817 | 10.238 | 10.041 |
| (−0.489) | (−3.068) | (−3.265) | ||
| P3G | 13.306 | 12.795 | 11.735 | 11.891 |
| (−0.511) | (−1.571) | (−1.415) | ||
| Pa3G | 13.306 | 11.626 | 11.975 | 11.897 |
| (−1.68) | (−1.331) | (−1.409) | ||
| Anthocyanin average | 13.306 | 11.979 | 11.391 | 11.320 |
| (−1.327) | (−1.915) | (−1.986) |