Table 2.
Comparison of PatchDock score, pocket volume, and total binding energy of wild and mutant RpsA.
| Cre-Conc * of PZA | DST result | RpsA Mutations | PatchDock score | Pocket Volume (Å) | ΔGbind (Total Binding Energy) |
|---|---|---|---|---|---|
| 100 µg/ml | Sensitive | Wild type | 3862 | 4638.493 | −6.88 kcal/mol |
| 100 µg/ml | Resistant | Asp342Asn | 3734 | 4622.668 | −3.408 kcal/mol |
| 100 µg/ml | Resistant | Asp343Asn | 3734 | 4623.892 | −3.605 kcal/mol |
| 100 µg/ml | Resistant | Ala344Pro | 3738 | 4618.064 | −4.620 kcal/mol |
| 100 µg/ml | Resistant | Ile351Phe | 3698 | 4623.253 | −3.937 kcal/mol |
Cre-Conc. *, critical concentration.