3UH2

Tankyrase-1 in complexed with PJ34

3UH2 の概要

• エントリーDOI: 10.2210/pdb3uh2/pdb
• 関連するPDBエントリー: 3UH4
• 分子名称: Tankyrase-1, ZINC ION, N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, ... (5 entities in total)
• 機能のキーワード: transferase, 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: 2
• 化学式量合計: 52611.90

構造登録者

Kirby, C.A.,Stams, T. (登録日: 2011-11-03, 公開日: 2012-02-15, 最終更新日: 2023-09-13)

主引用文献

Kirby, C.A.,Cheung, A.,Fazal, A.,Shultz, M.D.,Stams, T.
Structure of human tankyrase 1 in complex with small-molecule inhibitors PJ34 and XAV939.
Acta Crystallogr.,Sect.F, 68:115-118, 2012

PubMed Abstract: The crystal structures of tankyrase 1 (TNKS1) in complex with two small-molecule inhibitors, PJ34 and XAV939, both at 2.0 Å resolution, are reported. The structure of TNKS1 in complex with PJ34 reveals two molecules of PJ34 bound in the NAD(+) donor pocket. One molecule is in the nicotinamide portion of the pocket, as previously observed in other PARP structures, while the second molecule is bound in the adenosine portion of the pocket. Additionally, unlike the unliganded crystallization system, the TNKS1-PJ34 crystallization system has the NAD(+) donor site accessible to bulk solvent in the crystal, which allows displacement soaking. The TNKS1-PJ34 crystallization system was used to determine the structure of TNKS1 in complex with XAV939. These structures provide a basis for the start of a structure-based drug-design campaign for TNKS1.

PubMed: 22297980
DOI: 10.1107/S1744309111051219

実験手法

X-RAY DIFFRACTION (2 Å)