4XIP

Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors

4XIP の概要

• エントリーDOI: 10.2210/pdb4xip/pdb
• 関連するPDBエントリー: 4XIQ 4XIR 4XIT
• 分子名称: Heat shock protein HSP 90-alpha, 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide (3 entities in total)
• 機能のキーワード: chaperone-chaperone inhibitor complex, chaperone/chaperone inhibitor
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm: P07900
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 26479.76

構造登録者

Zuccola, H.J.,Neubert, T. (登録日: 2015-01-07, 公開日: 2015-03-04, 最終更新日: 2024-02-28)

主引用文献

Neubert, T.,Numa, M.,Ernst, J.,Clemens, J.,Krenitsky, P.,Liu, M.,Fleck, B.,Woody, L.,Zuccola, H.,Stamos, D.
Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Bioorg.Med.Chem.Lett., 25:1338-1342, 2015

PubMed Abstract: Two novel series of oxazepine and diazepine based HSP90 inhibitors are reported. This effort relied on structure based design and isothermal calorimetry to identify small drug like macrocycles. Computational modelling was used to build into a solvent exposed pocket near the opening of the ATP binding site, which led to potent inhibitors of HSP90 (25-30).

PubMed: 25677667
DOI: 10.1016/j.bmcl.2015.01.023

実験手法

X-RAY DIFFRACTION (1.7 Å)