3HA6

Crystal structure of aurora A in complex with TPX2 and compound 10

Summary for 3HA6

• Entry DOI: 10.2210/pdb3ha6/pdb
• Related: 3HA8
• Descriptor: Serine/threonine-protein kinase 6, Targeting protein for Xklp2, N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, ... (4 entities in total)
• Functional Keywords: aurora a, serine/threonine-protein kinase, cofactor, tpx2, inhibitor, phosphorylation, atp-binding, cell cycle, nucleotide-binding, phosphoprotein, transferase, nucleus, kinase
• Biological source: Homo sapiens (human); More
• Cellular location: Cytoplasm, cytoskeleton, centrosome: O14965; Nucleus: Q9ULW0
• Total number of polymer chains: 2
• Total formula weight: 36749.42

Authors

Zhao, B.,Clark, M.A. (deposition date: 2009-05-01, release date: 2009-08-04, Last modification date: 2024-10-16)

Primary citation

Clark, M.A.,Acharya, R.A.,Arico-Muendel, C.C.,Belyanskaya, S.L.,Benjamin, D.R.,Carlson, N.R.,Centrella, P.A.,Chiu, C.H.,Creaser, S.P.,Cuozzo, J.W.,Davie, C.P.,Ding, Y.,Franklin, G.J.,Franzen, K.D.,Gefter, M.L.,Hale, S.P.,Hansen, N.J.,Israel, D.I.,Jiang, J.,Kavarana, M.J.,Kelley, M.S.,Kollmann, C.S.,Li, F.,Lind, K.,Mataruse, S.,Medeiros, P.F.,Messer, J.A.,Myers, P.,O'Keefe, H.,Oliff, M.C.,Rise, C.E.,Satz, A.L.,Skinner, S.R.,Svendsen, J.L.,Tang, L.,van Vloten, K.,Wagner, R.W.,Yao, G.,Zhao, B.,Morgan, B.A.
Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5:647-654, 2009

PubMed Abstract: Biochemical combinatorial techniques such as phage display, RNA display and oligonucleotide aptamers have proven to be reliable methods for generation of ligands to protein targets. Adapting these techniques to small synthetic molecules has been a long-sought goal. We report the synthesis and interrogation of an 800-million-member DNA-encoded library in which small molecules are covalently attached to an encoding oligonucleotide. The library was assembled by a combination of chemical and enzymatic synthesis, and interrogated by affinity selection. We describe methods for the selection and deconvolution of the chemical display library, and the discovery of inhibitors for two enzymes: Aurora A kinase and p38 MAP kinase.

PubMed: 19648931
DOI: 10.1038/nchembio.211

Experimental method

X-RAY DIFFRACTION (2.36 Å)