Lipid Receptor S1P1 Activation Scheme Concluded from Microsecond All-Atom Molecular Dynamics Simulations
Figure 4
Water molecules at the intracellular side.
(A, A′) Number of water molecules within 4 Å of the NPxxY motif at TM7. Apo S1P1 in black, complex with antagonist in green, and complex with agonist in red. (B) The final structures including water molecules near NPxxY motif in Apo (on left) and agonist-bound receptor (on right). Antagonist-bound structure is similar to the Apo S1P1.