7IGC

Endothiapepsin crystal Apo17 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation

7IGC の概要

• エントリーDOI: 10.2210/pdb7igc/pdb
• Group deposition: Endothiapepsin vs. ECBL-96 (G_1002349)
• 分子名称: Endothiapepsin (2 entities in total)
• 機能のキーワード: crystallographic fragment screening, endothiapepsin, ecbl-96 fragment library, hydrolase
• 由来する生物種: Cryphonectria parasitica (chestnut blight fungus)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 33813.86

構造登録者

Wollenhaupt, J.,Benz, L.S.,Jirgensons, A.,Miletic, T.,Mueller, U.,Weiss, M.S. (登録日: 2025-06-05, 公開日: 2025-11-05)

主引用文献

Benz, L.S.,Wollenhaupt, J.,Jirgensons, A.,Miletic, T.,Mueller, U.,Weiss, M.S.
From fragments to follow-ups: rapid hit expansion by making use of EU-OPENSCREEN resources.
Rsc Med Chem, 2025

PubMed Abstract: Quite frequently, it is the progression of initial crystallographic fragment screening hits into more potent binders to their target, which constitutes the major bottleneck in many academic compound or drug development projects. While high quality starting points are critical to the success of a drug development project, it is equally important to have accessible pathways for further compound development. Here, we present two crystallographic fragment screening campaigns using a 96 fragment sub-selection of the European Fragment Screening Library (EFSL) provided by EU-OPENSCREEN. The two campaigns against the targets endothiapepsin and the NS2B-NS3 Zika protease, yielded hit rates of 31% and 18%, respectively. Further, we present how within the framework of the EU-OPENSCREEN European Research Infrastructure Consortium (ERIC) fast identification of follow-up compounds can be realized. With just one round of testing related compounds from the European Chemical Biology Library, two follow-up binders for each of the two targets could be identified proving the feasibility of this approach.

PubMed: 41132859
DOI: 10.1039/d5md00684h

実験手法

X-RAY DIFFRACTION (1.08 Å)