Figure 1.

Novel dimer interface pocket (DIP) at the dimer interface of the AR LBD and the discovery of M17. The alignments of the initial (magenta) and last snapshot (blue) from the MD trajectories of AR^WT (A), AR^W751R (B), and AR^F754V (C). (D) Pair-distance distribution function versus interatomic vector length of AR^WT, AR^W751R, and AR^F754V analyzed by SAXS. (E) Newly discovered DIP at the dimer interface of the AR LBD. (F) Workflow of the structure-based virtual screening (SBVS) protocol to screen novel hits toward the AR DIP. (G) Assessment of the AR antagonistic activities of the 476 compounds from SBVS.