Table 3.
Analysis of the hydrogen bonds that occurred during the trajectories sampled in the MD simulations
| Ligand | Number of H-bonds | H-bonds present | % Occupancy |
|---|---|---|---|
| NCI_61610 | 5 | Asn24 (HD22)–O1 | 98 |
| Tyr114 (HN)–O | 92 | ||
| Gly112 (HN)–O | 88 | ||
| Thr111 (OG1)–H1 | 13 | ||
| Cys34 (HG1)–O1 | 10 | ||
| NCI_25457 | 3 | Val113 (HN)–N | 29 |
| Val33 (HN)–N | 21 | ||
| Val33 (HN)–O | 20 | ||
| NCI_345647_a | 7 | Ile11 (HN)–O4 | 39 |
| Ile11 (HN)–O6 | 12 | ||
| Gly112 (HN)–O1 | 18 | ||
| Val33 (HN)–O | 17 | ||
| Gly32 (O)–O5 | 14 | ||
| Thr111 (HN)–O1 | 13 | ||
| Arg144 (HE)–O3 | 10 | ||
| NCI_670283 | 4 | Thr111 (HN)–O | 77 |
| Gly112 (HN)–O | 65 | ||
| Ser110 (HN)–O | 25 | ||
| Thr111 (HG1)–O | 10 | ||
| NCI_127133 | 0 | No H-bonds with occupancies of >10 % | |