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Table 6 The interactions of the designed compounds in the active site of the EGFR receptor

From: Computational virtual screening and structure-based design of some epidermal growth factor receptor inhibitors

Ligand receptor (3IKA) Binding energy (kcal/mol) Hydrogen bond Bond distance (Å) Hydrophobic and other interactions
1 −10 ASP855, MET790,
LYS745, LYS745,
ASP855 & PHE723
2.91264, 2.46131,
2.6733, 2.46143,
3.29523 & 2.58927
ASP855, LEU718 (3), MET790, PHE723, LEU792, ALA743 & LEU844 (2)
2 −10 ASP855, MET790,
LYS745, ASP855 & PHE723
2.81294, 2.45287,
2.74079, 3.36729 &
2.75797
ASP855, LEU844 (3), MET790,
PHE723, LEU718 (4), LEU792, CYS797 & ALA743 (2)
3 −10.2 ASP855, MET790,
LYS745, LYS745,
ASP855 & PHE723
2.9622, 2.49526,
2.61911, 2.38759,
3.24379 & 2.57647
ASP855, LEU844 (2), MET790, PHE723, LEU718 (3), LEU792,
CYS797 & ALA743 (2)
4 −9.9 ASP855, THR854 & PHE723 2.6829, 2.50494 &
3.54003
ASP855, LEU718, GLY796, PHE723, GLY857, ALA755, LEU747, ILE759, VAL726 & LEU858 (2)
5 −10.1 ASP855, MET790,
LYS745, LYS745,
ASP855 & PHE723
2.83123, 2.35804,
2.58025, 2.43397,
3.31176 & 2.70789
ASP855, LEU718 (3), MET790, PHE723, LEU792, ALA743 & LEU844 (2)
6 −10 MET790, LYS745, ASP855 & PHE723 2.45034, 2.68227,
3.3187 & 2.46677
ASP855, LEU718 (3), MET790, PHE723, LEU792, LEU858 (2), LYS875 (2), ALA743 & LEU844
AZD9291 −8.1 ASP855, ASP837 & GLY857 2.39196, 3.61636 &
3.55164
MET790, LEU718, VAL726 LEU844 (2) & ALA743 (2)
  1. Template: Compound 22 (binding energy = −9.8)