Fig. 4.
Crystal structure at 1.88 Å resolution of a representative indoline CD4mc, DY-III-065 (29), in complex with HIV-1C1086 gp120 coree. (A) DY-III-065 (29) in stick representation as complexed with gp120 displayed as a ribbon diagram (beige) and oriented as in Fig. 1A. The carbonyl backbones of residues Asn425, Met426, and Gly473 of gp120 are in stick representation to demonstrate hydrogen bonds with DY-III-065. Hydrogen bonds are shown as black dashed lines. The sites of mutational resistance to indane CD4mc BNM-III-170 (Glu64, Ser375, and Ile424) are also shown in stick representation. The carbon atoms of DY-III-065, carbon atoms of gp120, and the oxygen, nitrogen, chlorine, and fluorine atoms are shown in magenta, brown, red, blue, dark green, and light green, respectively. (B) Crystal structure of DY-III-065 (29) as complexed with gp120 displayed in stick representation. The carbon atoms of gp120 are shown in beige. The Cα atoms of terminal residues in gp120 segments are represented in balls. The electron density is from a 2Fo-Fc synthesis contoured at about 1.5σ and selected for coverage within 2 Å of ligand atoms.