Fig. 4.

MD simulations of PLN in explicit DOPC lipids. (A) Average structure of PLN from the hybrid NMR conformational ensemble with the TM domain (red) tilted by 11°. (B) Time course of the tilt angles of both the TM and cytoplasmic helices of PLN pentamer. (C and D) Snapshots of PLN from the MD trajectories taken at 10 and 150 ns. (E) Orientation of the three Arg residues in domain Ia. The guanidinium group of Arg-14 forms transient hydrogen bonds with several DOPC lipid molecules. (F) Arg-25 and Glu-19 salt bridge persistent throughout the MD trajectory. (G) Interprotomer contacts between the side chain of Gln-29, Asn-27, and Asn-30.