Table 5 The change of MM-GBSA binding free energy in saturation mutagenesis affinity TOP3 at key binding sites.
From: Salidroside ameliorates diabetic amyotrophy by targeting Caspase-3 to inhibit apoptosis
Protein | Title | Δaffinity | Coulomb | Covalent | Hbond | Lipo | Packing | Solv GB | vdW |
|---|---|---|---|---|---|---|---|---|---|
Caspase3 | A:220 (CYS → TRP) | 10.847 | 1.441 | − 5.727 | 0.000 | 5.651 | 0.109 | − 1.352 | 4.999 |
A:220(CYS → TYR) | 10.008 | 3.344 | 1.836 | − 0.003 | 5.936 | 0.109 | − 1.680 | 2.302 | |
A:220 (CYS → PHE) | 9.725 | 41.442 | − 1.291 | 0.000 | 4.860 | 0.109 | − 1.270 | 4.583 |
