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. Author manuscript; available in PMC: 2017 Dec 1.
Published in final edited form as: Mol Cancer Ther. 2016 Oct 7;15(12):2936–2945. doi: 10.1158/1535-7163.MCT-16-0354

Figure 2. Molecular dynamics simulations of VPC-13566 binding to the AR ligand binding domain.

Figure 2

A- The observed root mean square deviation (RMSD) values for VPC-13566 (orange) and backbone atoms of AR LBD residues (grey) during 100 ns MD simulations. B- Initial docked conformation (green) and representative docking pose of VPC-13566 obtained from MD simulations (yellow). C- Surface representation of BF3 pocket (grey) and VPC-13566 (orange) showing that the ligand fits well into the pocket. D- Superimposition of Bag1L peptide, GARRPR (green) and VPC-13566 (yellow) into the BF3 pocket (grey).