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3l9l

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3l9l, resolution 2.00Å ()
Sites: and
Ligands:
Non-Standard Residues: ,
Gene: PRKACA, PKACA (Homo sapiens), PKIA, PRKACN1 (Homo sapiens)
Activity: cAMP-dependent protein kinase, with EC number 2.7.11.11
Related: 3l9m, 3l9n


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



Contents

Crystal structure of pka with compound 36

Publication Abstract from PubMed

Through a combination of screening and structure-based rational design, we have discovered a series of N(1)-(5-(heterocyclyl)-thiazol-2-yl)-3-(4-trifluoromethylphenyl)-1,2-propa nediamines that were developed into potent ATP competitive inhibitors of AKT. Studies of linker strand-binding adenine isosteres identified SAR trends in potency and selectivity that were consistent with binding interactions observed in structures of the inhibitors bound to AKT1 and to the counter-screening target PKA. One compound was shown to have acceptable pharmacokinetic properties and to be a potent inhibitor of AKT signaling and of in vivo xenograft tumor growth in a preclinical model of glioblastoma.

Azole-based inhibitors of AKT/PKB for the treatment of cancer., Zeng Q, Allen JG, Bourbeau MP, Wang X, Yao G, Tadesse S, Rider JT, Yuan CC, Hong FT, Lee MR, Zhang S, Lofgren JA, Freeman DJ, Yang S, Li C, Tominey E, Huang X, Hoffman D, Yamane HK, Fotsch C, Dominguez C, Hungate R, Zhang X, Bioorg Med Chem Lett. 2010 Mar 1;20(5):1559-64. Epub 2010 Jan 21. PMID:20137943

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

About this Structure

3l9l is a 4 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.

See Also

Reference

  • Zeng Q, Allen JG, Bourbeau MP, Wang X, Yao G, Tadesse S, Rider JT, Yuan CC, Hong FT, Lee MR, Zhang S, Lofgren JA, Freeman DJ, Yang S, Li C, Tominey E, Huang X, Hoffman D, Yamane HK, Fotsch C, Dominguez C, Hungate R, Zhang X. Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1559-64. Epub 2010 Jan 21. PMID:20137943 doi:10.1016/j.bmcl.2010.01.067

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