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. Author manuscript; available in PMC: 2018 Apr 27.
Published in final edited form as: Chemistry. 2015 Aug 18;21(39):13598–13608. doi: 10.1002/chem.201502211

Figure 2. Structure of the initial lead and interaction with Hsp90 allosteric site.

Figure 2

A) Molecular structure of 1. B) 3D structure of compound 1 (yellow) in complex with the closed structure of Hsp90. Van der Waals spheres in light blue and green indicate the client protein Δ131Δ binding site. C) Representative poses of 1 in the representative conformations of the allosteric site, showing the contacts of the ligand with E477 and D503 on protomer A. D) Contacts of 1 with protomer B, highlighting interaction with R591