3NUY

phosphoinositide-dependent kinase-1 (PDK1) with fragment17

Summary for 3NUY

Entry DOI	10.2210/pdb3nuy/pdb
Related	3NUN 3NUS 3NUU
Descriptor	PkB-like, GLYCEROL, SULFATE ION, ... (5 entities in total)
Functional Keywords	kinase domain, transferase
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	33959.85
Authors	Campobasso, N.,Ward, P. (deposition date: 2010-07-07, release date: 2011-05-25, Last modification date: 2024-11-20)
Primary citation	Medina, J.R.,Blackledge, C.W.,Heerding, D.A.,Campobasso, N.,Ward, P.,Briand, J.,Wright, L.,Axten, J.M. Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery. ACS Med Chem Lett, 1:439-442, 2010 Cited by PubMed Abstract: Fragment screening of phosphoinositide-dependent kinase-1 (PDK1) in a biochemical kinase assay afforded hits that were characterized and prioritized based on ligand efficiency and binding interactions with PDK1 as determined by NMR. Subsequent crystallography and follow-up screening led to the discovery of aminoindazole 19, a potent leadlike PDK1 inhibitor with high ligand efficiency. Well-defined structure-activity relationships and protein crystallography provide a basis for further elaboration and optimization of 19 as a PDK1 inhibitor. PubMed: 24900229 DOI: 10.1021/ml100136n PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.1 Å)

Structure validation