FIGURE 7.

Putative binding sites of PvTRAg38 peptide P₂ on human basigin by molecular docking. A, depicted surface model represents P₂ peptide (gray) that was docked into the human basigin by computer simulation using Z-DOCK software. Ribbon representation of the human basigin (pink) and stick representation of the peptide P₂ (yellow, with transparent electrostatic surface) are shown in zoomed image. B, schematic diagram showing details of interactions of peptide P₂ residues with neighboring residues of human basigin. Hydrogen bonds between Gln-12 (corresponding to Gln-178 of PvTRAg38)–Asp-77(basigin), Gly-5 (corresponding to Gly-171 of PvTRAg38)–Trp-82 (basigin), Lys-7 (corresponding to Lys-173 of PvTRAg38)–Asp79 (basigin), and Leu-9 (corresponding to Leu-175 of PvTRAg38)–Pro-104 (basigin) are shown (green dashed lines). Hydrophobic interactions are also depicted with dark red semi-circles. Most of the pictured hydrogen bonds are lost in alanine substitution. The figure was created using LIGPLOT.