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Keywords:

  • drug design;
  • molecular dynamics;
  • molecular recognition;
  • protein dynamics;
  • protein–protein interactions
Thumbnail image of graphical abstract

An explicit solvent ligand-mapping approach was used to reveal an otherwise hidden hydrophobic pocket in polo-like kinase 1 (Plk1). It predicted a novel ligand binding mode that was used for the design of a new ligand with high affinity for Plk1. X-ray crystallography confirmed that the binding was specific to the intended pocket.