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. 2021 Nov 20;63(1):100151. doi: 10.1016/j.jlr.2021.100151

Fig. 3.

Fig. 3

Dynamics of CPTP residues and C1P detected by MD simulation. A: RMSF plot of CPTP residues by sequence from the trajectories of 300 ns. Four different states associated with CPTP transfer of C1P are compared. B: Space-filling representation of CPTP/C1P crystal structure (PDB: 4k84). C: Snapshot of the CPTP–C1P complex from a cluster of the MD simulations indicates flexibility of α3/α4 helices connecting loop (ID loop) that enables close approach to the membrane lipid polar headgroups. D: Ten representative structures of C1P from 10 simulation clusters superpositioned to show the dynamics of C1P during simulation. C1P with cyan hydrocarbon chains is from the crystal structure (PDB: 4k84). E: RMSF plot of CPTP residues by sequence from 300 ns trajectories showing apo-CPTP interacting with bilayers composed of 100% POPC or POPC containing either C16-C1P or PI-(4,5)P2 or POPC containing both C16-C1P and PI-(4,5)P2.