3DAJ

Crystal structure of Aurora A complexed with an inhibitor discovered through site-directed dynamic tethering

Summary for 3DAJ

Entry DOI	10.2210/pdb3daj/pdb
Descriptor	serine/threonine kinase 6, N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide (3 entities in total)
Functional Keywords	protein-small molecule inhibitor complex, kinase, transferase
Biological source	Mus musculus (mouse)
Total number of polymer chains	1
Total formula weight	31986.67
Authors	He, M.M. (deposition date: 2008-05-29, release date: 2008-07-08, Last modification date: 2024-02-21)
Primary citation	Cancilla, M.T.,He, M.M.,Viswanathan, N.,Simmons, R.L.,Taylor, M.,Fung, A.D.,Cao, K.,Erlanson, D.A. Discovery of an Aurora kinase inhibitor through site-specific dynamic combinatorial chemistry. Bioorg.Med.Chem.Lett., 18:3978-3981, 2008 Cited by PubMed Abstract: We demonstrate a fragment-based lead discovery method that combines site-directed ligand discovery with dynamic combinatorial chemistry. Our technique targets dynamic combinatorial screening to a specified region of a protein by using reversible disulfide chemistry. We have used this technology to rapidly identify inhibitors of the drug target Aurora A that span the purine-binding site and the adaptive pocket of the kinase. The binding mode of a noncovalent inhibitor has been further characterized through crystallography. PubMed: 18579375 DOI: 10.1016/j.bmcl.2008.06.011 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2 Å)

Structure validation