Fig. 5: MD simulations of apo GLP-1R.

a Main chain r.m.s.d values of the ECD versus simulation time in the three 1-μs MD simulations and typical snapshots of trajectory 3. The values were calculated from snapshots at 100 ps intervals. All structures are superimposed on the crystal structure of full-length GLP-1R using the main chain atoms of residues A153^1.48b–S163^1.58b (helix I) (residues are designated in superscript according to the Wootten residue numbering scheme⁴⁹), I179^2.49b–I196^2.66b (helix II), V229^3.32b–G248^3.51b (helix III), G273^4.49b–P277^4.53b (helix IV), T353^6.42b–I357^6.46b (helix VI), and Q394^7.45b–Y402^7.53b (helix VII). b–d Comparisons between simulation snapshots and full-length GLP-1R crystal structure (grey cartoon). Each snapshot represents an average conformation of the last 300 ns of each trajectory.