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EC50 and MM-GBSA ΔGBind of NS309 and CyPPA analog 2 bound to the A477 mutants.
| Protein | NS309 | CyPPA analog 2 | ||
|---|---|---|---|---|
| EC50 (μM) | MM-GBSA ΔGBind (kcal/mol) | EC50 (μM) | MM-GBSA ΔGBind (kcal/mol) | |
| WT | 1.1 | −49.97 | 2.5 | −67.14 |
| A477I | 2.0 | −37.26 | 2.0 | −47.89 |
| A477L | 1.7 | −24.71 | 99.0 | −37.60 |
| A477V | 2.0 | −39.67 | >250 | −45.63 |
| A477S | 3.0 | −36.65 | >250 | −46.05 |
| A477T | 2.0 | −23.36 | >250 | −51.04 |
| A477R | 2.1 | −31.24 | >250 | −51.50 |
| A477D | 3.9 | −30.94 | >250 | −49.71 |
