Fig. 6

Predicted binding poses of the newly identified inhibitors. The binding modes were predicted using AutoDock Vina. The crystal structures (PDB IDs 3v01 and 4aw5) were used for MEK1 and EPHB4 docking, respectively. Residues that interacted with any of the identified inhibitors are shown as orange ball-and-sticks. The ligands are represented as sticks. Cyan represents the native ligand in the X-ray crystal structure. The ligands shown in green display the predicted binding poses of the native ligands for method validation. The yellow ligands represent the identified inhibitor with the highest binding affinity to its target. a The overlay of crystal and the predicted docked pose of MEK1 ligand present in PDB ID 3v01. b The ligand in PDB ID 3v01 and the docking result of SEW05801 overlap. c The overlay of crystal and the predicted docked pose of the EPBH4 ligand in PDB ID 4aw5. d shows the ligand molecule in PDB ID 4aw5 and the docking model of GK03503