2uw3

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Template:STRUCTURE 2uw3

STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH 5-METHYL-4-PHENYL-1H-PYRAZOLE

Overview

Using fragment-based screening techniques, 5-methyl-4-phenyl-1H-pyrazole (IC50 80 microM) was identified as a novel, low molecular weight inhibitor of protein kinase B (PKB). Herein we describe the rapid elaboration of highly potent and ligand efficient analogues using a fragment growing approach. Iterative structure-based design was supported by protein-ligand structure determinations using a PKA-PKB "chimera" and a final protein-ligand structure of a lead compound in PKBbeta itself.

About this Structure

2UW3 is a Protein complex structure of sequences from Bos taurus. Full crystallographic information is available from OCA.

Reference

Identification of inhibitors of protein kinase B using fragment-based lead discovery., Saxty G, Woodhead SJ, Berdini V, Davies TG, Verdonk ML, Wyatt PG, Boyle RG, Barford D, Downham R, Garrett MD, Carr RA, J Med Chem. 2007 May 17;50(10):2293-6. Epub 2007 Apr 24. PMID:17451234 Page seeded by OCA on Wed Apr 30 13:32:13 2008