Fig. 6: Contact differences in GLP-1R interactions of GLP-1, exendin-4, oxyntomodulin and exendin-P5 from MD simulations.
From: Dynamics of GLP-1R peptide agonist engagement are correlated with kinetics of G protein activation
a Top; contact differences of each peptide with the GLP-1R TMD and ECD plotted on the receptor ribbon viewed from the side, Bottom; contact differences of each peptide with the TMD plotted on the GLP-1R surface viewed from the extracellular side (ECD not shown for clarity). The first column shows the GLP-1R contacts formed by GLP-1 during the simulations with no/min contacts in cyan and contacts heat-mapped from white to dark pink with increasing number/occupancy of interactions. The other three columns report the contacts differences for each residue of the GLP-1R during the MD simulation performed in the presence of other agonists with white indicating similar interactions to GLP-1, blue decreased contacts and red increased contacts. b Hydrogen bond differences between the four peptides plotted on the surface of the TMD viewed from the extracellular side with the ECD removed for clarity. The first column shows the GLP-1R residues involved in hydrogen bonds with GLP-1 during the MD simulations with a blue to red heatmap indicating the relative extent of interaction for each residue. The other three columns report the hydrogen bond differences for each GLP-1R residue during the MD performed in the presence of the other agonists with blue indicating fewer interactions, white similar and red more interactions, compared to GLP-1.
