Figure 9. Conformational flexibility of ECD and ECL3 during MD simulations.
(A, B) The range of ECD movement. (A) Superimposition of the initial CRF (magenta)-CRF1R (green) model with models obtained at 200 ns, 400 ns, 600 ns, 800 ns and 1 µs (gray) of unrestrained MD simulation (Run2). (B) Superimposition of the initial dFXCRF(12-41) (orange)-CRF1R (green) model with models obtained at 100 ns, 200 ns, 300 ns, 400 ns and 500 ns (gray) of unrestrained MD simulation (Run2). (C) Conformational flexibility of ECL3 around residue E336ECL3 in MD simulations of agonist CRF-CRF1R complex. Traces show minimum distances between the Cβ atom of E336 and any heavy atom of CFR in Run1 (red, with restraints), Run2 (green, no restraints) and Run3 (light green, no restraints). The red horizontal line represents the 9 Å distance threshold.