PDBsum entry 3daj

Transferase

PDB id: 3daj

Contents

Protein chain

245 a.a.

Ligands

FXG

Waters ×100

References listed in PDB file

Key reference

• Title: Discovery of an aurora kinase inhibitor through site-Specific dynamic combinatorial chemistry.
• Authors: M.T.Cancilla, M.M.He, N.Viswanathan, R.L.Simmons, M.Taylor, A.D.Fung, K.Cao, D.A.Erlanson.
• Ref.: Bioorg Med Chem Lett, 2008, 18, 3978-3981. [DOI no: 10.1016/j.bmcl.2008.06.011]
• PubMed id: 18579375

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.