3DAJ

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

3DAJ の概要

• エントリーDOI: 10.2210/pdb3daj/pdb
• 分子名称: serine/threonine kinase 6, N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide (3 entities in total)
• 機能のキーワード: protein-small molecule inhibitor complex, kinase, transferase
• 由来する生物種: Mus musculus (mouse)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31986.67

構造登録者

He, M.M. (登録日: 2008-05-29, 公開日: 2008-07-08, 最終更新日: 2024-02-21)

主引用文献

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

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

実験手法

X-RAY DIFFRACTION (2 Å)