Table 2 Comparisons of calculated free energies of binding and observed Ki values.
From: Structural and functional definition of the specificity of a novel caspase-3 inhibitor, Ac-DNLD-CHO
Caspase | Peptide Inhibitor (Ac-, -CHO) | ΔGcalc(predicted) (kcal/mol) a | Kiapp (observed) (nM) b | RMSD (Å) c |
|---|---|---|---|---|
3 | DNLD | -12.99 | 0.68 | - |
| Â | DEVD | -13.96 | 0.288 | 1.28 |
| Â | DQTD | -12.01 | 1.27 | - |
| Â | DMQD | -11.39 | 13.3 | - |
7 | DNLD | -11.99 | 55.7 | - |
| Â | DEVD | -13.59 | 4.48 | 1.41 |
| Â | DQTD | -11.69 | 21.8 | - |
| Â | DMQD | -11.85 | >200 | - |
8 | DNLD | -10.78 | >200 | - |
| Â | DEVD | -13.61 | 0.597 | 1.85 |
| Â | DQTD | -11.19 | 9.75 | - |
| Â | DMQD | -9.67 | >200 | - |
9 | DNLD | -9.98 | >200 | - |
| Â | DEVD | -12.68 | 1.35 | 1.46 |
| Â | DQTD | -11.42 | 14.5 | - |
| Â | DMQD | -9.58 | >200 | - |