Fig. 7

Simulation of the C-terminal linker-hexahistidine-peptide of chimeric 6His-VLPs. a 3D reconstruction of the chimeric 6His-VLP where the C-terminus is simulated by MD with density map present. The view is inside of the VLP lumen, half capsid density map (gray) and fitted crystal structure of a HBcAg dimer (PDB ID: 1QGT, gray ribbons). Penta-dimer structure in colored ribbons, green distal monomers and rainbow colors proximal monomers from which the C-terminal ends (LPETTVVRGGSHHHHHH, red) are simulated. b Stereo pair of the penta-dimer structure. For improved visualization of the C-termini, a slightly tilted and magnified view is shown. c Orientation of the C-terminus of the 6His-construct with the density map present during the MD simulation. The crystal structure of the HBcAg dimer (yellow and green ribbons) with his47 (cyan) in space fill is shown. Five penta-dimer MD calculated positions of the C-terminus are shown (yellow, green, blue, red and magenta). The hexahistidine-peptide is represented by ball and stick model. Note that the hexahistidine-peptide is in close proximity to the dimer basis and to his47. d Orientation of the C-terminus of the 6His-construct by MD simulation after removal of the density map factor, colors are as in c. Note fewer interactions of the histidines from the hexahistidine-peptide with the histidines found in the native HBcAg sequence (e.g. his47). e MD simulation of single dimer with two C-terminal hexahistidine-peptides present on each monomer