Binding free energy and residues interaction of the 5h–amylase, 5i–amylase, and miglitol–amylase complexes.
| Complex | MM-GBSA | Residues with interaction occur more 70% of frames | Type of interaction |
|---|---|---|---|
| Generalized Born | |||
| (Δ total ± std. dev.) | |||
| 5h–Amylase | −23.1177 ± 2.5202 | PRO54 | Hydrophobic |
| TRP58 | Hydrophobic | ||
| π-Stacking | |||
| TRP59 | Hydrophobic | ||
| π-Stacking | |||
| TYR62 | Hydrophobic | ||
| GLN63 | Hydrophobic | ||
| ALA106 | Hydrophobic | ||
| VAL107 | Hydrophobic | ||
| SER108 | H-Bond | ||
| THR163 | Hydrophobic | ||
| LEU165 | Hydrophobic | ||
| 5i–Amylase | −28.8653 ± 2.0533 | TRP58 | Hydrophobic |
| TRP59 | Hydrophobic | ||
| π-Stacking | |||
| π–Cation | |||
| TYR62 | Hydrophobic | ||
| GLN63 | Hydrophobic | ||
| TYR151 | Hydrophobic | ||
| π-Stacking | |||
| LEU162 | Hydrophobic | ||
| THR163 | Hydrophobic | ||
| LEU165 | Hydrophobic | ||
| ASP197 | Hydrophobic | ||
| ALA198 | Hydrophobic | ||
| LYS200 | Hydrophobic | ||
| HIS201 | Hydrophobic | ||
| π-Stacking | |||
| ILE235 | Hydrophobic | ||
| HIS299 | Hydrophobic | ||
| ASP300 | Hydrophobic | ||
| HIS305 | Hydrophobic | ||
| π-Stacking | |||
| Miglitol–amylase | −22.2484 ± 7.9166 | ARG267 | H-Bond |
| Hydrophobic | |||
| ASN301 | H-Bond | ||
| Hydrophobic | |||
| GLN302 | Hydrophobic | ||
| ARG303 | Hydrophobic | ||
| GLY304 | Hydrophobic | ||
| GLY309 | Hydrophobic | ||
| ALA310 | Hydrophobic | ||
| ILE312 | Hydrophobic | ||
| THR314 | Hydrophobic | ||
| TRP316 | Hydrophobic | ||
| ASP317 | H-Bond | ||
| Hydrophobic | |||
| ARG346 | H-Bond | ||
| PHE348 | Hydrophobic |