5RP7

PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen D12a

Summary for 5RP7

• Entry DOI: 10.2210/pdb5rp7/pdb
• Group deposition: PanDDA analysis of Frag Xtal Screen vs. PrtK (G_1002169)
• Descriptor: Proteinase K, SULFATE ION, N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine, ... (4 entities in total)
• Functional Keywords: fragmax, fragmaxapp, fragment screening, hydrolase, inhibition
• Biological source: Parengyodontium album
• Total number of polymer chains: 1
• Total formula weight: 29297.13

Authors

Lima, G.M.A.,Talibov, V.,Benz, L.S.,Jagudin, E.,Mueller, U. (deposition date: 2020-09-23, release date: 2021-05-26, Last modification date: 2024-11-06)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (1.15 Å)