Table 1. Binding free energy, number of H-bonds formed, amino acid residues involved in H-bonding, and bond lengths for the top 10 docked complexes.
| S. No. | Ligand | Binding Energy (kcal/mol) | No. of H-Bonds | Amino acid residues involved in H-bonding | Bond Length (Å) |
|---|---|---|---|---|---|
| 1. | ZINC08952607 | -13.4 | 4 | Thr231-O | 2.84 |
| Thr231-O | 2.92 | ||||
| Thr231-O | 2.57 | ||||
| Ile227-O | 3.18 | ||||
| 2. | ZINC04264850 | -13.4 | 2 | Asn390-N | 3.1 |
| Glu199-O | 2.94 | ||||
| 3. | ZINC03844966 | -13.2 | 3 | Ala286-N | 3.0 |
| Thr393-O | 3.08 | ||||
| Thr304-O | 2.83 | ||||
| 4. | ZINC04027828 | -13.1 | 3 | Arg275-N | 2.91 |
| Leu284-O | 3.94 | ||||
| Glu199-O | 2.91 | ||||
| 5. | ZINC08952608 | -13.1 | 2 | Thr231-O | 2.95 |
| Thr231-O | 2.77 | ||||
| 6. | ZINC68589458 | -13.0 | 3 | Thr234-O | 2.9 |
| Thr234-O | 2.83 | ||||
| Thr231-O | 2.99 | ||||
| 7. | ZINC08878289 | -13.0 | 3 | Thr234-O | 2.91 |
| Thr234-O | 2.79 | ||||
| Thr231-O | 3.03 | ||||
| 8. | ZINC33927923 | -13.0 | 2 | Thr393-O | 2.99 |
| Thr304-O | 3.1 | ||||
| 9. | ZINC04082366 | -13.0 | 1 | Asn390-N | 3.04 |
| 10. | ZINC19938609 | -12.9 | 3 | Asn390-N | 2.99 |
| Thr231-O | 2.71 | ||||
| Ala283-N | 3.26 |