Fig 2.
X-ray crystal structures of CANTD with the BD 3 (A) and BM 4 (B) inhibitors bound within an induced pocket at the base of the HIV-1 CANTD four-helix bundle. Note that BD 3 binds deeply within the pocket and forms two direct H-bonds (green) with the backbone nitrogen atoms of Phe32 and His62, as well as water-mediated hydrogen bonds with the backbone carbonyl oxygen atoms of Val24 and Val59. BM 4 binds less deeply and forms direct hydrogen bonds with the backbone nitrogen atom of Phe32 and with Nδ of His62. The inhibitors are shown in stick models with carbons in white, nitrogens in blue, oxygens in red, and fluorines in green. CA backbones and key side chains are shown in orange (BD 3 complex) and blue (BM 4 complex).