Figure 1 | Scientific Reports

Figure 1

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

Figure 1

RMSD values for the three complexes structures monitored along three individual 50 ns production phase MD simulations for the whole proteins (left) and the last snapshot retrieved from the 50 ns production phase MD simulations compared with the crystal structures (right).

The last snapshot conformations as obtained from MD simulations are in deep cyan; the conformations as obtained from the crystal structure are in gray. The manganese ions are presented as slate spheres. Cantharidin, norcantharidin and endothall are presented with the stick model. Residues which ligated the manganese ions are also presented with the stick model. Yellow and white dashed line represented the coordination bond in last snapshot and crystal structure, respectively.

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