Skip to main content
. Author manuscript; available in PMC: 2012 May 17.
Published in final edited form as: Biochemistry. 2011 Apr 25;50(19):4105–4113. doi: 10.1021/bi102059z

Figure 8.

Figure 8

Free Energy Perturbation docking results in an unanticipated configuration and binding mode of bicalutamide. The folded configuration resulting from this slow growth procedure is shown in ball and stick rendering with red carbons. The extended configuration of Bcu is shown in stick rendering with cyan carbons. The DHT molecule is shown in transparent spacefill. The FEP slow growth MD results in bicalutamide folding over into the pocket occupied by DHT, which expands somewhat to accommodate it. In this conformation Bcu no longer sterically impacts H12 or the AF2 site.