Figure 3 | Scientific Reports

Figure 3

From: Insights into the key interactions between human protein phosphatase 5 and cantharidin using molecular dynamics and site-directed mutagenesis bioassays

Figure 3

Residue-ligand interaction spectrum of (A) the Cantharidin-PP5c complex, (B) the Norcantharidin-PP5c complex and (C) the Endothall-PP5c complex according to the MM-PBSA method.

The x-axis denotes the residue number of the PP5c and the y-axis denotes the total interaction free energy contribution for each residue. The key interactions and H bond patterns at the active site observed during MD simulations of cantharidin (D), norcantharidin (E) and endothall (F). The manganese ions are presented as slate spheres. Cantharidin, norcantharidin and endothall are presented with the stick-and-sphere model. Color code: deep cyan, C; red, O; white, H. Key residues are presented with the stick model. Color code: gray, C; red, O; blue, N; white, H; yellow dashed line, coordination bond; red dashed line, H bond.

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