Fig 1: Structure-based virtual screening process for pharmacophore targeting both PLK1-PBD and PLK4-PB3: (A) Detailed structure-based pharmacophore modelling of PLK1-PBD. (PDB ID: 3P37, F1-F4: H-bond accept feature) (B) Workflow for obtaining PLK1-PBD/PLK4-PB3 dual-target inhibitors by virtual screening.
Fig 2: Molecular dynamics (MD) simulation for the complexes of Peptide-2 with PLK1-PBD and PLK4-PB3. (A, B) The RMSD of the backbone for Peptide-2 complexed with PLK1-PBD and PLK4-PB3, respectively. (C, D) The RMSF of Cα atoms of Syntenin residues in PLK1-PBD-Peptide-2 and PLK4-PB3-Peptide-2, respectively. (E, F) The Rg of PLK1-PBD and PLK4-PB3, respectively. (G, H) The secondary structures analysis of PLK1-PBD and PLK4-PB3, respectively.
Fig 3: The binding modes and binding surfaces of Peptides 1–5 in the PLK1-PBD active pocket: (A, B) Peptide-1 is displayed in red; (C, D) Peptide-2 is displayed in yellow; (E, F) Peptide-3 is displayed in green; (G, H) Peptide-4 is displayed in purple; (I, J) Peptide-5 is displayed in cyan. The residues located at the active site are visualised as pink stick models. Hydrogen bonds are indicated by purple dashed lines.
Supplier Page from Abcam for Recombinant human PLK1 protein