Figure 2.

(A) Aligned representative configurations from the estimated set of configurations the VDR protein may exhibit when in complex with calcitriol (yellow) and PFOA (cyan). (B) Protein flexibility of human VDR in the two cases as estimated by the applied molecular dynamics approach (see methods for details). As illustrated, major differences in flexibility were estimated to occur not only in the ligand binding domain, but also in the hinge and in the C-terminal (H12) regions. These estimated configurational changes may influence the interaction of VDR with co-activator molecules and the final signal transduction. Figures were obtained with Cabs-Flex 2.0 online free-to-use software.

Available at: https://biocomp.chem.uw.edu.pl/CABSflex2.