Fig. 1.

Formation of seven strong anchor points in the equilibrated MD structure of the human SMO-24(S),25-epoxycholesterol (CO1)-cholesterol-Gi complex. (A) Schematic of the SMO protein and side view of the complex. (B) Interaction between the Gαi5 helix and residues in TM6 and H8. (C) Interaction between the Gαi5 helix and residues in ICL1 and TM3. (D) Outward movement of the cytoplasmic end of TM6 between the inactive (PDB 5L7D, pink), initial (0 ns, white), and equilibrated structures (369 ns, dark gray). (E) Breaking of the R451^6.32-W535^7.55 pi-cation lock between the initial (0 ns, white) and equilibrated structure (369 ns, dark gray).