Fig. 1

Lycorine interacts with EGFR in molecular docking model. a The X-ray crystal structure of EGFR kinase domain, containing an ATP binding region. b The binding mode of Lycorine with EGFR kinase domain. Lycorine (green), inserted into EGFR pocket domain (amaranth), which was located at the kinase active site within the ATP binding region. The binding cavity is shown as achromatic surface. c Lycorine directly bound with EGFR (696–1022) kinase active sites in the pocket domain via its hydrogen bond interacting to Asn842 (N842), Lys 745 (K745) and Thr854 (T854) in the docking structure. d 10 combining conformations (the green one and other amaranth 9) acquired from the flexible docking model between Lycorine and EGFR. e The binding free energy with root-mean-square deviation (RMSD) of 10 combining conformations. The smaller the RMSD value, the higher the accuracy