8DG2

Crystal Structure of EcDsbA in a complex with DMSO

8DG2 の概要

• エントリーDOI: 10.2210/pdb8dg2/pdb
• 関連するPDBエントリー: 8CXD 8CXE 8CZM 8CZN 8D10 8D11 8D12 8DG0 8DG1
• 分子名称: Thiol:disulfide interchange protein DsbA, GLYCEROL, DIMETHYL SULFOXIDE, ... (5 entities in total)
• 機能のキーワード: disulfide oxidoreductase, redox protein, microfrag screening, 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: 43559.55

構造登録者

Whitehouse, R.L.,Ilyichova, O.V.,Taylor, A.J. (登録日: 2022-06-23, 公開日: 2022-12-07, 最終更新日: 2023-10-25)

主引用文献

Whitehouse, R.L.,Alwan, W.S.,Ilyichova, O.V.,Taylor, A.J.,Chandrashekaran, I.R.,Mohanty, B.,Doak, B.C.,Scanlon, M.J.
Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14:135-143, 2023

PubMed Abstract: Fragment-based drug design relies heavily on structural information for the elaboration and optimisation of hits. The ability to identify neighbouring binding hot spots, energetically favourable interactions and conserved binding motifs in protein structures through X-ray crystallography can inform the evolution of fragments into lead-like compounds through structure-based design. The composition of fragment libraries can be designed and curated to fit this purpose and herein, we describe and compare screening libraries containing compounds comprising between 2 and 18 heavy atoms. We evaluate the properties of the compounds in these libraries and assess their ability to probe protein surfaces for binding hot spots.

PubMed: 36760747
DOI: 10.1039/d2md00253a

実験手法

X-RAY DIFFRACTION (1.95 Å)