2UW6

Structure of PKA-PKB chimera complexed with (S)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine

Summary for 2UW6

• Entry DOI: 10.2210/pdb2uw6/pdb
• Related: 1CMK 1KMU 1KMW 1Q24 1Q61 1Q62 1Q8T 1Q8U 1Q8W 1SMH 1STC 1SVE 1SVG 1SVH 1SZM 1VEB 1XH4 1XH5 1XH6 1XH7 1XH8 1XH9 1XHA 1YDR 1YDS 1YDT 2C1A 2C1B 2F7E 2GFC 2GNF 2GNG 2GNH 2GNI 2GNJ 2GNL 2JDS 2JDT 2JDV 2UVX 2UVY 2UVZ 2UW0 2UW3 2UW4 2UW5 2UW7 2UW8 2UW9
• Descriptor: CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE, ... (4 entities in total)
• Functional Keywords: transferase/inhibitor, camp, kinase, myristate, transferase, lipoprotein, serine/threonine-protein kinase, nucleotide-binding, protein kinase inhibitor, atp-binding, nuclear protein, phosphorylation, transferase-inhibitor complex
• Biological source: BOS TAURUS (BOVINE); More
• Cellular location: Cytoplasm: P00517
• Total number of polymer chains: 2
• Total formula weight: 43434.79

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: 2024-11-13)

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 (2.23 Å)