Molecular docking modeling assay

The X-ray crystal structure of EGFR was obtained from the Protein data bank ((PDB ID: 5FED, EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor) website (http://www.rcsb.org/). The structures of the ligands were built and energy minimized using the Chemoffice software package (Cambridge). We used AutoDock Toolkit developed by the Scripps Research Institute and Olson lab for free for docking experiments. All of the water molecules were removed before the experiments so that our experiments were performed under non-aqueous conditions. The primary ligand bound to the binding pocket was the chosen conformation for the active site. The picture was prepared using Pymol 1.2R2 version.