Table 3.
Top five hit molecules with their number of interacting hydrogen bonds, residues and other interactions.
| Ligand No. | Number of
hydrogen bond |
H-bond
interaction |
Other interactions | ||
|---|---|---|---|---|---|
| Backbone | Sidechain | Backbone | Sidechain | ||
| ZINC13144609 | 3 | 3 | Glu166, Leu141 | Glu166, Asn142 | – |
| ZINC01581128 | 5 | 1 | Gly143, Leu141, Phe140, Glu166 | Glu166 | Π–Π stacking |
| ZINC06062920 | 4 | 1 | Gly143, Phe140, Glu166 | Glu166 | Π–Π stacking |
| ZINC03022586 | 5 | 1 | Thr26, Gly143, Thr190, Glu166 | Gln192 | – |
| ZINC00134422 | 4 | – | Thr26, Gly143, Glu166 | – | – |