Fig. 1

RAME, identified by virtual screening, is a novel S6K1 inhibitor. a Strategy for finding a novel S6K1 inhibitor by combining structure- and ligand-based virtual screening. b Docking model of RAME in the ATP-binding site of S6K1 (PDB id: 3WE4), which demonstrated a mesh (top) or MOLCAD lipophilic potential surface (bottom). The color of lipophilic potential ranges from brown (hydrophobic area) to green-blue (hydrophilic area). Carbon atoms are purple (RAME) and green (amino acid residues); nitrogen is blue; oxygen is red; hydrogen is grey. Hydrogen bonding interactions are represented by yellow dashes. c The docked pose of RAME overlays the X-ray pose of PF-4708671 (yellow carbon)