1JVP

Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365

1JVP の概要

• エントリーDOI: 10.2210/pdb1jvp/pdb
• 分子名称: Cell division protein kinase 2, 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole (3 entities in total)
• 機能のキーワード: protein kinase, cell division, cell cycle, enzyme inhibitors, drug design, transferase
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34209.76

構造登録者

Rondeau, J.M. (登録日: 2001-08-31, 公開日: 2001-12-21, 最終更新日: 2024-02-07)

主引用文献

Furet, P.,Meyer, T.,Strauss, A.,Raccuglia, S.,Rondeau, J.M.
Structure-based design and protein X-ray analysis of a protein kinase inhibitor.
Bioorg.Med.Chem.Lett., 12:221-224, 2002

PubMed Abstract: A 5-aryl-1H-pyrazole molecular scaffold was designed to ligate the ATP binding site of cyclin dependent kinase 2 (CDK2) on the basis of crystallographic information. A search of the compound collection of Novartis using this scaffold as substructure query led to the identification of PKF049-365 as a representative of a new class of inhibitors of the cell cycle kinases CDK1/2. The three-dimensional structure of CDK2 in complex with PKF049-365 was subsequently determined by protein crystallography and refined to 1.53 A resolution. The X-ray analysis confirmed the binding mode expected from the design hypothesis. In addition, it revealed an alternative binding orientation involving a second tautomeric form of the inhibitor that was not envisaged during the design stage.

PubMed: 11755359
DOI: 10.1016/S0960-894X(01)00715-6

実験手法

X-RAY DIFFRACTION (1.53 Å)