Fig. 5: Molecular-dynamics simulation of membrane-embedded gp145 with bound 4E10 Fab.
From: Dynamic HIV-1 spike motion creates vulnerability for its membrane-bound tripod to antibody attack
a The system of membrane-embedded gp145 with bound 4E10 Fab used for coarse-grained molecular-dynamics (CGMD) simulations. The gp145 ectodomain is shown in gray, CHR in orange, MPER-N in green, and MPER-C in magenta. The bound Fab is shown in gold and the lipid bilayer in yellow. b Graph showing the distribution of tilt angles adopted by 4E10 Fab-bound gp145 ectodomain, summarizing data from all five repeats. The solid line represents the mean, and the gray band indicates the standard deviation. The vertical line at 29° is the overall average tilt of the ectodomain. c Angles of the three MPER-C segments relative to the membrane plane adopted over time in one of the CGMD simulations of unliganded gp145, illustrating the highly dynamic and uncorrelated movements of the three segments (see Supplementary Fig. 10 for data from all repeats). d Angles of the three MPER-C segments adopted over time in one of the CGMD simulations of 4E10 Fab-bound gp145, illustrating that Fab binding stabilizes the three MPER-C segments at different average angles (see Supplementary Fig. 11 for data from all repeats).
