Figure 5. Molecular details of the interaction of piperidine analogs with the Phe43 cavity of HIV-1 Env.

(A) and (C) details of each compound’s interaction with Asp³⁶⁸ and β20-21 loop region, respectively. Crystal structures of each analog in complex with gp120_{CRF01_AE} core_e were superimposed based upon gp120 and identical views shown with H-bonds as blue dashed lines. The distances to Asp³⁶⁸, Glu³⁷⁰, the main chain atoms of the β20-21 loop (residues from Met⁴²⁶ to Gly⁴³¹), and the side chains of Thr⁴³⁰ and Arg⁴⁷⁶ are shown as grey dashed lines with distances in Å. (B) The relative contribution of individual gp120 residues to the binding interface for each compound shown as a buried surface area (BSA) value as calculated by PISA. The buried surface area represents the solvent-accessible surface area of the corresponding residue that is buried upon interface formation. The total BSA for each complex is shown next to the compound label.