Figure 7

Molecular models of ligand binding to human albumin obtained with docking. (A) Docking poses of CAP 3 in yellow (docking score -8.1 kcal/mol) superimposed on Dgly in magenta (docking score -9.0 kcal/mol) with target 2XW1. (B) Docking poses of CAP 4 in orange (docking score -6.6 kcal/mol) superimposed on Dgly in magenta (docking score -9.0 kcal/mol) with target 2XW1. The calculated electrostatic potential surface of 2XW1 is shown. CAP 3 is interacting with drug site II with the biphenyl, whereas CAP 4 is binding with the C- terminal capping benzyl. The lipophilic group in each peptide is comprising the volume occupied by the docked Dgly conformation. Arg410 is omitted in the figures merely for the purpose of clarification, as it would partly cover the bound Dgly and CAPs.