4I9I

Crystal structure of tankyrase 1 with compound 4

4I9I の概要

• エントリーDOI: 10.2210/pdb4i9i/pdb
• 関連するPDBエントリー: 4DVI
• 分子名称: Tankyrase-1, ZINC ION, N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide, ... (4 entities in total)
• 機能のキーワード: tankyrase, parp, inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm: O95271
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 102196.83

構造登録者

Huang, X. (登録日: 2012-12-05, 公開日: 2013-02-06, 最終更新日: 2024-11-27)

主引用文献

Bregman, H.,Gunaydin, H.,Gu, Y.,Schneider, S.,Wilson, C.,DiMauro, E.F.,Huang, X.
Discovery of a class of novel tankyrase inhibitors that bind to both the nicotinamide pocket and the induced pocket.
J.Med.Chem., 56:1341-1345, 2013

PubMed Abstract: Potent and selective inhibitors of tankyrases have recently been characterized to bind to an induced pocket. Here we report the identification of a novel potent and selective tankyrase inhibitor that binds to both the nicotinamide pocket and the induced pocket. The crystal structure of human TNKS1 in complex with this "dual-binder" provides a molecular basis for their strong and specific interactions and suggests clues for the further development of tankyrase inhibitors.

PubMed: 23316926
DOI: 10.1021/jm301607v

実験手法

X-RAY DIFFRACTION (2.4 Å)