Fig. 6. Tilamin insertion mode. (A) Oriented 2H NMR quadrupolar splittings (ΔvQ) in palmitoyl (POPC/POPG, 3 : 1 molar ratio) membranes for tilamin deuterated (Ala-d 3) at positions 19, 16, 9, 5 at a lipid-peptide (L/P) ratio 25. (B) A GALA-derived and MD-derived ensemble of helix tilt angles for tilamin in the outer leaflet of the phospholipid bilayer showing tilt angles with corresponding insertion depths and horizontal spans of the tilted helix. The helices are not to scale. The helix insertion by the C-terminus (solution 2) is shown (Table S4†). (C) A rudimentary low-oligomer pore constructed by coarse-grained molecular dynamics simulations and converted to atomistic coordinates in a newly equilibrated palmitoyl (POPC/POPG, 3 : 1 molar ratio) membrane. Membrane slabs are oriented to view the peptide tilts. Peptides, POPC and POPG lipids are in blue, green and red, respectively. (D) Oriented 2H NMR quadrupolar splittings (ΔvQ) in palmitoyl (POPC/POPG, 3 : 1 molar ratio) membranes for tilamin deuterated (Ala-d 3) at position 9 at L/P ratios 100 and 50.
