Table 3.
Occupancy time of hydrogen bonds in the binding domain of the LGA-docked complex at different temperatures.
| Donor | Acceptor | Occupancy time (%) (300 K) | Occupancy time (%) (400 K) | Occupancy time (%) (500 K) | Occupancy time (%) (600 K) |
|---|---|---|---|---|---|
| ARG413-side | LYS3-side | 100 | 100 | 100 | 85.78 |
| ARG404-side | TYR2-side | 100 | 100 | 11.58 | 5.8 |
| LYS1-main | TRP416-side | 100 | 100 | 67.93 | 14.29 |
| ARG413-side | LYS3-main | 100 | 100 | 93.55 | 51.71 |
| LYS1-main | ASP419-side | 94.37 | 100 | 99.3 | 46.38 |
| CYS417-main | LYS1-main | 92.25 | 87.1 | 80.22 | 41.29 |
| LYS1-main | CYS417-main | 85.62 | 67.95 | 61.67 | 24.05 |
| LYS1-side | ASP419-side | 83.87 | 86.03 | 62.23 | 34.33 |
| LYS3-main | GLY415-main | 80.48 | 62.68 | 61.62 | 30.8 |
| VAL34-main | TYR2-main | 74.75 | 80.47 | 20.37 | 27.76 |
| TYR485-side | LYS3-side | 70.33 | 11.2 | 16.12 | 3.4 |
| TYR2-main | GLU32-main | 68.58 | 44.52 | 58.4 | 21.9 |
| LYS1-side | HSD161-side | 61.48 | 8.3 | 34.8 | 1.14 |