3VSY

High-resolution crystal structure of wild-type KSI in the apo form at neutral pH

3VSY の概要

• エントリーDOI: 10.2210/pdb3vsy/pdb
• 分子名称: Steroid Delta-isomerase, SULFATE ION (3 entities in total)
• 機能のキーワード: alpha-beta roll, isomerase, steroid, oxyanion-hole, intracellular
• 由来する生物種: Pseudomonas putida
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 29200.89

構造登録者

Caaveiro, J.M.M.,Kobe, A.,Tsumoto, K. (登録日: 2012-05-16, 公開日: 2013-02-27, 最終更新日: 2023-11-08)

主引用文献

Kobe, A.,Caaveiro, J.M.M.,Tashiro, S.,Kajihara, D.,Kikkawa, M.,Mitani, T.,Tsumoto, K.
Incorporation of rapid thermodynamic data in fragment-based drug discovery.
J.Med.Chem., 56:2155-2159, 2013

PubMed Abstract: Fragment-based drug discovery (FBDD) has enjoyed increasing popularity in recent years. We introduce SITE (single-injection thermal extinction), a novel thermodynamic methodology that selects high-quality hits early in FBDD. SITE is a fast calorimetric competitive assay suitable for automation that captures the essence of isothermal titration calorimetry but using significantly fewer resources. We describe the principles of SITE and identify a novel family of fragment inhibitors of the enzyme ketosteroid isomerase displaying high values of enthalpic efficiency.

PubMed: 23419007
DOI: 10.1021/jm301603n

実験手法

X-RAY DIFFRACTION (1.5 Å)