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. 2020 Sep 20;21(18):6898. doi: 10.3390/ijms21186898

Figure 4.

Figure 4

(a) Identification of putative binding pockets in Hsp90β cryoEM structure (PDB Code: 5FWK). The orange isosurfaces represent prioritized pockets identified by LigandScout 4.3. Two predicted pockets correspond to the ATP-binding sites in N-terminal domain of each Hsp90 monomer. A third large orange isosurface represents the allosteric pocket at the interface of two C-terminal domains. (b) Predicted allosteric pocket in the Hsp90 CTD at the interface of monomer A (magenta) and monomer B (blue) that was prioritized for docking, molecular dynamics and structure-based (SB)-pharmacophore modeling studies.