4EFT: Hsp90 Alpha N-Terminal Domain In Complex With An Inhibitor 3- Cyclohexyl-2-(6-Hydroxy-1h-Indazol-3-Yl)-Propionitrile

Citation:
Abstract
Inhibitors of the Hsp90 molecular chaperone are showing considerable promise as potential molecular therapeutic agents for the treatment of cancer. Here we describe the identification of novel small molecular weight inhibitors of Hsp90 using a fragment based approach. Fragments were selected by docking, tested in a biochemical assay and the confirmed hits were crystallized. Information gained from X-ray structures of these fragments and other chemotypes was used to drive the fragment evolution process. Optimization of these high muM binders resulted in 3-benzylindazole derivatives with significantly improved affinity and anti-proliferative effects in different human cancer cell lines.
PDB ID: 4EFTDownload
MMDB ID: 100899
PDB Deposition Date: 2012/3/30
Updated in MMDB: 2012/06
Experimental Method:
x-ray diffraction
Resolution: 2.12  Å
Source Organism:
Similar Structures:
Biological Unit for 4EFT: monomeric; determined by author
Molecular Components in 4EFT
Label Count Molecule
Protein (1 molecule)
1
Heat Shock Protein HSP 90-alpha(Gene symbol: HSP90AA1)
Molecule annotation
Chemical (1 molecule)
1
1
* Click molecule labels to explore molecular sequence information.

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