5RON

PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen E4a

5RON の概要

• エントリーDOI: 10.2210/pdb5ron/pdb
• Group deposition: PanDDA analysis of Frag Xtal Screen vs. PrtK (G_1002169)
• 分子名称: Proteinase K, SULFATE ION, 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ... (4 entities in total)
• 機能のキーワード: fragmax, fragmaxapp, fragment screening, hydrolase, inhibition
• 由来する生物種: Parengyodontium album
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 29497.45

構造登録者

Lima, G.M.A.,Talibov, V.,Benz, L.S.,Jagudin, E.,Mueller, U. (登録日: 2020-09-23, 公開日: 2021-05-26, 最終更新日: 2024-10-23)

主引用文献

Lima, G.M.A.,Jagudin, E.,Talibov, V.O.,Benz, L.S.,Marullo, C.,Barthel, T.,Wollenhaupt, J.,Weiss, M.S.,Mueller, U.
FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77:799-808, 2021

PubMed Abstract: Crystallographic fragment screening (CFS) has become one of the major techniques for screening compounds in the early stages of drug-discovery projects. Following the advances in automation and throughput at modern macromolecular crystallography beamlines, the bottleneck for CFS has shifted from collecting data to organizing and handling the analysis of such projects. The complexity that emerges from the use of multiple methods for processing and refinement and to search for ligands requires an equally sophisticated solution to summarize the output, allowing researchers to focus on the scientific questions instead of on software technicalities. FragMAXapp is the fragment-screening project-management tool designed to handle CFS projects at MAX IV Laboratory. It benefits from the powerful computing infrastructure of large-scale facilities and, as a web application, it is accessible from everywhere.

PubMed: 34076593
DOI: 10.1107/S2059798321003818

実験手法

X-RAY DIFFRACTION (1.22 Å)