Binding free energy and residues interaction of the 5c–glucosidase, 5h–glucosidase, and miglitol–glucosidase complexes.
| Complex | MM-GBSA | Residues with interaction occur more 70% of frames | Type of interaction |
|---|---|---|---|
| Generalized Born | |||
| (Δ total ± std. dev.) | |||
| 5c–Glucosidase | −25.1252 ± 1.7469 | TYR1618 | Hydrophobic |
| THR1621 | Hydrophobic | ||
| LEU1622 | Hydrophobic | ||
| LYS1625 | Hydrophobic | ||
| VAL1631 | Hydrophobic | ||
| PRO1658 | Hydrophobic | ||
| TYR1715 | Hydrophobic | ||
| π-Stacking | |||
| Hydrophobic | |||
| ALA1746 | Hydrophobic | ||
| GLY1747 | Hydrophobic | ||
| GLY1748 | Hydrophobic | ||
| TRP1749 | π-Stacking | ||
| 5h–Glucosidase | −15.7285 ± 6.4800 | TYR1251 | Hydrophobic |
| π-Stacking | |||
| TRP1355 | Hydrophobic | ||
| π-Stacking | |||
| Hydrophobic | |||
| ASP1368 | Hydrophobic | ||
| TRP1369 | π-Stacking | ||
| Hydrophobic | |||
| Hydrophobic | |||
| ASP1370 | Hydrophobic | ||
| GLN1372 | Hydrophobic | ||
| PHE1427 | Hydrophobic | ||
| PHE1559 | π-Stacking | ||
| PHE1560 | |||
| Miglitol–glucosidase | −14.6832 ± 4.1961 | PHE1289 | Hydrophobic |
| THR1290 | Hydrophobic | ||
| PRO1329 | Hydrophobic | ||
| GLU1400 | Hydrophobic | ||
| ASN1404 | Hydrophobic | ||
| PRO1405 | H-Bond | ||
| GLN1406 | Hydrophobic | ||
| ARG1410 | Hydrophobic | ||
| H-Bond |