Table 2.
Comparative table of distances between residues/ligands
| Residues protein of S-glycoprotein | Molecular docking results | |||
|---|---|---|---|---|
| Distance of ligands (Å) | ||||
| BLA | Hit 250 | Hit 48 | Der 4 | |
| Ser 94 | 2.54 (HB) | 2.74 (HB) | – | 2.69 (HB) |
| Ile 101 | 3.84 (HI) | 2.10 (HB) | 3.54 (HI) | |
| Gly 103 | – | – | – | 2.92 (HB) |
| Trp 104 |
3.87 (HI) 2.85 (HI) |
– | – | 3.62 (HI) |
| Ile 119 | – | 3.77 (HI) | – | 3.58 (HI) |
| Asn 121 | 2.29 (HB) | – |
3.65 (HI) 2.51 (HB) |
2.16 (HB) |
| Val 126 | 3.27 (HI) | – | 3.41 (HI) | 3.78 (HI) |
| Ile 128 | – | – | – | 3.88 (HI) |
| Tyr 170 | – | 2.28 (HB) | – | – |
| Phe 175 | 3.79 (HI) | – | 3.71 (PS) | –– |
| Leu 176 | – | – | 3.96 (HaB) | – |
| Met 177 | 3.78 (HI) | – | – | – |
| Arg 190 | 5.05 (SB) | 3.04 (HB) | – | 2.79 (HB) |
| Phe 192 | – |
3.94 (HI) 3.78 (HI) |
3.77 (HI) | 3.73 (HI) |
| Ile 203 | – | – | – | 3.84 (HI) |
| Ser 205 | 2.56 (HB) | – | – | – |
| His 207 | 4.36 (SB) | – | – | 2.73 (HB) |
| Leu 226 | 3.30 (HI) | 3.79 (HI) | – | 3.63 (HI) |
HB (hydrophobic interactions: alkyl and π-alkyl), HB (hydrogen bond), SB (salt bridge), HaB (halogen bond), PS (π-stacking)