Table 4.
Validation of docking scores and protein-ligand interactions by BINDSURF.
| Ligands | Binding energy (kcal/mol) | Residues involved in protein-ligand interactions |
|
|---|---|---|---|
| H-bonding (bond distance in Å) | Hydrophobic interaction (bond distance in Å) | ||
| ZINC05296775 (Ligand2) | –9.40 | Gly439(2.15), Ser441(2.15), His296(2.61) | Pro301(3.47), Val280(3.48), Leu302(3.51), Glu299(3.70), Val280(3.80), Leu302(3.80), Thr459(3.87) |
| ZINC64606047 (Ligand1) | –9.00 | Val280(2.95), Ser441(2.88), Gly439(3.25), Val280(3.52) | Val280(3.39), Thr459(3.63), Gln280(3.75), Val278(3.92) |
| Nafamostat | –8.30 | Gly464(1.95), Asp435(3.02), Ser441(3.13), Val473(3.29) | Thr459(3.75), Gln280(3.97) |
| Camostat | –7.50 | Ser436(2.35), Gln438(2.48) Ser436(3.02), Ser436(3.45), | Gln438(3.71) |
| Ruxolitinib | –7.10 | Gly464(2.06), Ser441(2.13), His296(3.04), Ser441(3.06), Gln438(3.26), Gly464(3.49), Gly462(3.61) | Val280(3.62) |
| Baricitinib | –7.00 | Gly464(2.03), Ser441(2.16), Gln438(2.69), His296(2.90), Gly464(3.34) | Val280(3.74) |
| Pefabloc | –5.50 | Ser436(2.17), Ser436(3.68) | Gln438(3.75) |
| Phenylmethyl sulfonyl fluoride | –4.70 | -- | Thr459(3.47) |