1UK1

Crystal structure of human poly(ADP-ribose) polymerase complexed with a potent inhibitor

1UK1 の概要

• エントリーDOI: 10.2210/pdb1uk1/pdb
• 関連するPDBエントリー: 1UK0
• 分子名称: Poly [ADP-ribose] polymerase-1, 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE (3 entities in total)
• 機能のキーワード: protein-inhibitor complex, transferase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Nucleus: P09874
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 79180.63

構造登録者

Kinoshita, T. (登録日: 2003-08-14, 公開日: 2004-09-14, 最終更新日: 2023-12-27)

主引用文献

Hattori, K.,Kido, Y.,Yamamoto, H.,Ishida, J.,Kamijo, K.,Murano, K.,Ohkubo, M.,Kinoshita, T.,Iwashita, A.,Mihara, K.,Yamazaki, S.,Matsuoka, N.,Teramura, Y.,Miyake, H.
Rational approaches to discovery of orally active and brain-penetrable quinazolinone inhibitors of poly(ADP-ribose)polymerase
J.Med.Chem., 47:4151-4154, 2004

PubMed Abstract: A novel class of quinazolinone derivatives as potent poly(ADP-ribose)polymerase-1 (PARP-1) inhibitors has been discovered. Key to success was application of a rational discovery strategy involving structure-based design, combinatorial chemistry, and classical SAR for improvement of potency and bioavailability. The new inhibitors were shown to bind to the nicotinamide-ribose binding site (NI site) and the adenosine-ribose binding site (AD site) of NAD+.

PubMed: 15293985
DOI: 10.1021/jm0499256

実験手法

X-RAY DIFFRACTION (3 Å)