Figure 5: Conformational states of the ECL3 chimera in the MD simulation.
From: Conformational states of the full-length glucagon receptor
(a) Orientations of the ECD with respect to the 7TM domain in the simulation on the ECL3 chimeric apo-GCGR. Time dependences of the polar angel (θ, defined in Fig. 3) in the simulation are shown at the bottom and typical snapshots taken from specific periods of the trajectories are displayed at the top. Comparison of conformations of the TM1 stalk region (b) and interaction between ECD and ECL3 (c) in the closed-like structure in the ECL3 chimera (green) with the closed state in the wild-type apo-GCGR (red). The snapshot at 300 ns in the simulation on the chimera and the structure of confclosed (Fig. 3) are used. Residues with different conformations in the two structures are depicted as sticks and Cα–Cα distance between R94 and E371 is labelled. For clarity, mutations are labelled in orange.
