Table 3.
Hydrogen bonds analysis of the six representative systems based on final 4 ns of the MD trajectories.
| Donor | Acceptor | Occupancy (%)a | |||||
|---|---|---|---|---|---|---|---|
| 4 | 7 | 10 | 21 | 22 | 31 | ||
| Leu474-NH | Ligand-O | 57.80 | 57.80 | 22.00 | 22.95 | 0.95 | 34.20 |
| Ligand-NH | Leu474-O | /c | / | / | 77.90 | 39.55 | / |
| Ligand-NH | Glu472-O | 91.50 | 91.35 | 90.25 | / | / | 89.85 |
| Ligand-OH | Glu442-OE | 98.95 | 99.50 | 98.60 | 97.80 | 97.95 | 91.90 |
| Phe537-NH | Ligand-O | 22.30 | 32.40 | 39.05 | 8.55 | 8.50 | 37.75 |
| Lys431-NH | Ligand-F | 2.35 | 0.60 | 0.60 | 1.90 | 2.15 | 1.40 |
| Asp536-NH | Ligand-O(N)b | 0.10 | 0.05 | 12.95 | 0.45 | 0.25 | / |
| Gln481-NE-H | Ligand-O | / | / | / | 71.8 | / | / |
| Ser478-NH | Ligand-O | / | / | / | 0.90 | 21.45 | / |
| Ligand-NH | Ligand-N | / | / | / | 17.05 | 97.70 | / |
a
Only occupancy larger than 5% in at least one systems is shown.
b
Different ligands have different groups at the same position.
c
This H-bond cannot be observed over the all trajectories.