2uw9
STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-CHLORO-PHENYL)-4-(4-(1H-PYRAZOL-4-YL)-PHENYL)-PIPERIDINE
OverviewOverview
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 StructureAbout this Structure
2UW9 is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.
ReferenceReference
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 13:33:23 2008
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OCA- Pages with broken file links
- Homo sapiens
- Non-specific serine/threonine protein kinase
- Protein complex
- Barford, D.
- Berdini, V.
- Boyle, R G.
- Carr, R A.
- Davies, T G.
- Downham, R.
- Garrett, M D.
- Saxty, G.
- Verdonk, M L.
- Woodhead, S J.
- Wyatt, P G.
- Alternative splicing
- Atp-binding
- Kinase
- Nucleotide-binding
- Phosphorylation
- Serine/threonine-protein kinase
- Transferase
- Transferase/inhibitor complex
- Wnt signaling pathway