Figure 10

The complex structure of active site of caspase-3 with DNLD or DEVD. Nitrogen, oxygen, and carbon atoms in the active site of caspase-3 are illustrated with blue, red, and grey, respectively. (a) Predicted binding mode of DNLD is shown as yellow. (b) DEVD in crystal structure (PDB, 1PAU) is shown as orange. During the docking of DNLD against caspase-3, the number of energy evaluations was 3 million, all of rotational torsion angles were flexible, and other parameters were default values.