Fig. 2: Impact of the sidechain guanidine on integrin selectivity.
From: Identification of an αvβ3-targeting bicyclic peptide with atypical norArg-Gly-Asp sequence
a Chemical structures of 5d, 5i, 5j, 6 c(RGDyK), 7 (Eptifibatide). b IC50 values and selectivity of peptides with various Arg-homologs (5d, 5i, 5j, 6, and 7) for integrin αvβ3 and αIIbβ3 (ratioa = αIIbβ3: αvβ3). MD simulations and molecular docking of the binding mode of peptide 5j with c αvβ3 (PDB: 1L5G) and d αIIbβ3 (PDB: 8T2U) integrin. Stick model: compound 5j (deep pink), protein side chains of the integrin binding pocket (green sticks, with their secondary structures illustrated as a cartoon). The interactions were visualized using ChimeraX.
