Figure 6 : In silico structural model of gp41-Min.

From: Proteoliposomal formulations of an HIV-1 gp41-based miniprotein elicit a lipid-dependent immunodominant response overlapping the 2F5 binding motif

Figure 6

(a) Structural model embedded in a POPC bilayer. (b,c) Detail of the helix turns containing relevant residues for #162 binding in POPC (b) and complex (c) bilayers. Gp41-Min protein is shown in a ribbon representation. The helix turn containing L660 and L661 is shown in black and the turn containing W666 is shown in grey. In addition, all tryptophans present in gp41-Min and some residues specifically named in the text are labeled with arrows and represented as sticks. Lipid bilayers are represented as solvent accessible surface, truncated along the main protein axis to allow its visualization. (d,e) Number of water molecules within a sphere of 3 Å around lateral chains of residues D664 (left), K665 (middle) and W666 (right) in the gp41-Min model embedded in a POPC (d) and complex (e) bilayers throughout the molecular dynamics. Mean values are represented by a continuous horizontal line. The respective mean values obtained from the molecular dynamics performed in the absence of the lipid bilayer (water-only solvated model) are also shown for comparison (discontinuous line).