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PyMol cartoons of the structure of human Hsp90-drug complexes.

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posted on 19.02.2013, 23:34 by Swee Y. Sharp, S. Mark Roe, Egidijus Kazlauskas, Inga Čikotienė, Paul Workman, Daumantas Matulis, Chrisostomos Prodromou

(A), PyMol cartoon showing ICPD 34 (cyan) and NVP-AUY922 (yellow and magenta) bound to the N-terminal domain of human Hsp90α. The magenta region of the NVP-AUY922-Hsp90α complex represents the unstructured region of the ICPD 34-Hsp90α complex. The mobile loop region interacting with NVP-AUY922 is shown in gold. Water molecules are shown as cyan colored spheres and hydrogen bonds as dotted blue lines. The 3-methoxy group of ICPD 34 causes the loop represented by Asn 105 to Ile 110 to adopt an alternative conformation, which moves from the gold to green conformation. (B), Two orthogonal views of the superimposition of ICPD 34 (Cyan) and NVP-AUY922 (yellow) showing that the compounds bind with overall similarity, except for the morpholino group of NVP-AUY922 and the dimethoxyphenyl group of ICPD 34. The structures for ICPD 34 and NVP-AUY922 were obtained at 2.5 and 2.0 Å resolution, respectively. For atomic coordinates and structure factors, see PDB codes 2YI5 and 2VCI, respectively.

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