2UW9

STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-chloro-phenyl)-4-(4-(1H-pyrazol-4-yl)-phenyl)-piperidine

Summary for 2UW9

• Entry DOI: 10.2210/pdb2uw9/pdb
• Related: 1GNG 1GZK 1GZN 1GZO 1H8F 1I09 1J1B 1J1C 1MRV 1MRY 1O6K 1O6L 1O9U 1P6S 1PYX 1Q3D 1Q3W 1Q41 1Q4L 1Q5K 1R0E 1UV5 2JDO 2JDR
• Descriptor: RAC-BETA SERINE/THREONINE-PROTEIN KINASE, GLYCOGEN SYNTHASE KINASE-3 BETA, 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE, ... (4 entities in total)
• Functional Keywords: transferase/inhibitor, transferase-inhibitor complex, wnt signaling pathway, serine/threonine-protein kinase, kinase, transferase, atp-binding, phosphorylation, nucleotide-binding, alternative splicing
• Biological source: HOMO SAPIENS (HUMAN); More
• Cellular location: Cytoplasm: P49841
• Total number of polymer chains: 2
• Total formula weight: 41321.45

Authors

Davies, T.G.,Saxty, G.,Woodhead, S.J.,Berdini, V.,Verdonk, M.L.,Wyatt, P.G.,Boyle, R.G.,Barford, D.,Downham, R.,Garrett, M.D.,Carr, R.A. (deposition date: 2007-03-19, release date: 2007-05-08, Last modification date: 2024-11-20)

Primary citation

Saxty, G.,Woodhead, S.J.,Berdini, V.,Davies, T.G.,Verdonk, M.L.,Wyatt, P.G.,Boyle, R.G.,Barford, D.,Downham, R.,Garrett, M.D.,Carr, R.A.
Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery.
J.Med.Chem., 50:2293-, 2007

PubMed Abstract: 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.

PubMed: 17451234
DOI: 10.1021/JM070091B

Experimental method

X-RAY DIFFRACTION (2.1 Å)