Table 6.
Binding affinities, hydrogen bonds, amino acid residues and bond distances of protein-ligand interaction.
| Interaction | Best pose (kcal/mol) | No of hydrogen bonds | Amino acid residue | Bond distance |
|---|---|---|---|---|
| 6JD8+PPHF | −4.9 | 4 | A:ASN:114 | 2.49 |
| A:TRP:285 | 2.93 | |||
| A:GLU:288 | 2.21 | |||
| A:VAL:112 | 2.39 | |||
| 6JD8+1BF | −5.9 | 4 | A:ASP:256 | 2.92 |
| A:ASP:233 | 2.79 | |||
| A:ARG:72 | 2.96 | |||
| A:MET:72 | 3.33 | |||
| 5TKB + PPHF | −7.8 | 5 | C:TYR:325 | 2.28 |
| C:HIS:330 | 2.88 | |||
| C:ASP:484 | 2.73 | |||
| C:ASP:484 | 2.17 | |||
| C:ASP:484 | 2.75 | |||
| 5TKB + IBF | −7.0 | 2 | A:ARG:42 | 2.12 |
| B:ASN:38 | 3.24 | |||
| 4CYF + PPHF | −8.1 | 4 | A:ASN:86 | 2.07 |
| A:ASN:86 | 2.54 | |||
| A:ASN:38 | 2.03 | |||
| A:LEU:41 | 2.19 | |||
| 4CYF + IBF | −6.1 | 2 | A:GLY:142 | 2.82 |
| A:THR:336 | 2.28 |