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Keywords:

  • αvβ3 integrin;
  • drug design;
  • essential dynamics;
  • molecular dynamics;
  • receptor–ligand interactions
Thumbnail image of graphical abstract

Ain't got that swing(-out): The cyclopeptide isoDGR is emerging as a new αvβ3 integrin binding motif. Agreement between the results of computational and biochemical studies reveals that isoDGR-containing cyclopeptides are true αvβ3 integrin antagonists that block αvβ3 in its inactive conformation (see scheme). isoDGR-based ligands may give αvβ3 antagonists without paradoxical effects.