Fig. 6
Flexible-docking models of AAR029b bound to wild type and mutant Env trimers. A Low energy pose of AAR029b docked into the putative PT binding site in a wild type HIV-1 Env (JR-FL strain, PDB: 5FUU[9]). The side chains of important subcavity residues Trp112 and Ser375, as well as Val255 identified in this study, are shown as green sticks. The β20-21 loop is highlighted in brown. B–D Steric clashing of the PT ferrocenyl group with the side chain at residue position 255. The side chains of Val (B), Ile (C) and Thr (D) are depicted in their most prominent conformers. The sizes of the red disks indicate the degree of clashing with the side chain with red (C) and green (D) dotted circles indicated