Lipid Receptor S1P1 Activation Scheme Concluded from Microsecond All-Atom Molecular Dynamics Simulations
Figure 7
Proposition of activation mechanism of S1P1.
Binding of agonist (S1P) can lead to conformational changes of highly conserved residues W2696.48 and F2656.44 (step 1 and 2) forming a core of a transmission switch. Afterwards, rearrangement of centrally located residues facilitate the redirected flow of water molecules inside a receptor (step 3) which is a prerequisite for a larger motion of cytoplasmic parts of transmembrane helices (step 4).