Computational Analysis of Phosphopeptide Binding to the Polo-Box Domain of the Mitotic Kinase PLK1 Using Molecular Dynamics Simulation
Figure 6
An overlay of the CDC25c phosphopeptide on a subset of the hydration sites from a simulation of the apo state.
A subset of the hydration sites identified by WaterMap from the apo state simulation that overlap with the phosphopeptide. Hydration sites are displayed as cyan balls and labeled with letters A–K. The overlayed phosphopeptide is displayed as atom colored balls and sticks with a molecular surface in white. Residues Leu1, Leu2, Cys3, Ser4 and Asn7 are labeled. PBD binding site residues are displayed in atom coloured CPK.