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3rlr

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3rlr, resolution 1.70Å ()
Ligands: ,
Gene: HSP90AA1, HSP90A, HSPC1, HSPCA (Homo sapiens)
Related: 3rlp, 3rlq


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



Contents

Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Publication Abstract from PubMed

A series of novel and potent small molecule Hsp90 inhibitors was optimized using X-ray crystal structures. These compounds bind in a deep pocket of the Hsp90 enzyme that is partially comprised by residues Asn51 and Ser52. Displacement of several water molecules observed crystallographically in this pocket using rule-based strategies led to significant improvements in inhibitor potency. An optimized inhibitor (compound 17) exhibited potent Hsp90 inhibition in ITC, biochemical, and cell-based assays (K(d)=1.3nM, K(i)=15nM, and cellular IC(50)=0.5muM).

Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone., Kung PP, Sinnema PJ, Richardson P, Hickey MJ, Gajiwala KS, Wang F, Huang B, McClellan G, Wang J, Maegley K, Bergqvist S, Mehta PP, Kania R, Bioorg Med Chem Lett. 2011 Jun 15;21(12):3557-62. Epub 2011 May 5. PMID:21612924

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

About this Structure

3rlr is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.

See Also

Reference

  • Kung PP, Sinnema PJ, Richardson P, Hickey MJ, Gajiwala KS, Wang F, Huang B, McClellan G, Wang J, Maegley K, Bergqvist S, Mehta PP, Kania R. Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3557-62. Epub 2011 May 5. PMID:21612924 doi:10.1016/j.bmcl.2011.04.130

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