3inx

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3inx, resolution 1.75Å ()
Ligands: ,
Gene: HSP90AA1, HSP90A, HSPC1, HSPCA (Homo sapiens)
Activity: Non-chaperonin molecular chaperone ATPase, with EC number 3.6.4.10
Related: 3inw


Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



Contents

HSP90 N-TERMINAL DOMAIN with pochoxime B

Publication Abstract from PubMed

The pochoximes, based on the radicicol pharmacophore, are potent inhibitors of heat shock protein 90 (HSP90) that retain their activity in vivo. Herein we report an extended library that broadly explores the structure-activity relationship (SAR) of the pochoximes with four points of diversity. Several modifications were identified that afford improved cellular efficacy, new opportunities for conjugation, and further diversifications. Cocrystal structures of pochoximes A and B with HSP90 show that pochoximes bind to a different conformation of HSP90 than radicicol and provide a rationale for the enhanced affinity of the pochoximes relative to radicicol and the pochonins.

Inhibition of HSP90 with pochoximes: SAR and structure-based insights., Barluenga S, Fontaine JG, Wang C, Aouadi K, Chen R, Beebe K, Neckers L, Winssinger N, Chembiochem. 2009 Nov 23;10(17):2753-9. PMID:19856365

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

About this Structure

3inx is a 1 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.

See Also

Reference

  • Barluenga S, Fontaine JG, Wang C, Aouadi K, Chen R, Beebe K, Neckers L, Winssinger N. Inhibition of HSP90 with pochoximes: SAR and structure-based insights. Chembiochem. 2009 Nov 23;10(17):2753-9. PMID:19856365 doi:10.1002/cbic.200900494

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