5QKG

Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_3)

5QKG の概要

• エントリーDOI: 10.2210/pdb5qkg/pdb
• Group deposition: Crystal Structures of EcDsbA soaked with a library of unpurified reactions after initial automated refinement (G_1002060)
• 分子名称: Thiol:disulfide interchange protein (2 entities in total)
• 機能のキーワード: disulfide oxidoreductase, redox protein, dsba, oxidoreductase
• 由来する生物種: Escherichia coli K-12
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 42310.05

構造登録者

Ilyichova, O.V.,Bentley, M.R.,Doak, B.C.,Scanlon, M.J. (登録日: 2019-01-27, 公開日: 2020-02-05, 最終更新日: 2020-07-22)

主引用文献

Bentley, M.R.,Ilyichova, O.V.,Wang, G.,Williams, M.L.,Sharma, G.,Alwan, W.S.,Whitehouse, R.L.,Mohanty, B.,Scammells, P.J.,Heras, B.,Martin, J.L.,Totsika, M.,Capuano, B.,Doak, B.C.,Scanlon, M.J.
Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63:6863-6875, 2020

PubMed Abstract: A bottleneck in fragment-based lead development is the lack of systematic approaches to elaborate the initial fragment hits, which usually bind with low affinity to their target. Herein, we describe an analysis using X-ray crystallography of a diverse library of compounds prepared using microscale parallel synthesis. This approach yielded an 8-fold increase in affinity and detailed structural information for the resulting complex, providing an efficient and broadly applicable approach to early fragment development.

PubMed: 32529824
DOI: 10.1021/acs.jmedchem.0c00111

実験手法

X-RAY DIFFRACTION (1.897 Å)