Lipid Receptor S1P1 Activation Scheme Concluded from Microsecond All-Atom Molecular Dynamics Simulations
Figure 6
Movements of transmembrane helices in S1P1 receptor.
(A) RMSD of S1P1 TM regions during MD simulations. Apo S1P1 in black, ML056/S1P1 in green and cyan, and S1P/S1P1 in red and blue. (B) Different states of agonist-bound receptor structure during MD simulation. The 3D plot shows distances between cytoplasmic ends of TM helices: TM7-TM3, TM3-TM6 and TM6-TM7. The central structures from each cluster are shown. The “intermediate” and “active” conformations are superimposed on the “inactive” one (in grey).