3QYW

Crystal structure of ERK2 in complex with an inhibitor

3QYW の概要

• エントリーDOI: 10.2210/pdb3qyw/pdb
• 関連するPDBエントリー: 3QYU 3QYZ
• 分子名称: Mitogen-activated protein kinase 1, 6-(3-bromophenyl)-7H-purin-2-amine, DIMETHYL SULFOXIDE, ... (5 entities in total)
• 機能のキーワード: transferase, serine/threonine-protein kinase, atp-binding cell cycle, phosphorylation, protein kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Rattus norvegicus (brown rat,rat,rats)
• 細胞内の位置: Cytoplasm, cytoskeleton, spindle : P63086
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 43403.06

構造登録者

Gelin, M.,Pochet, S.,Hoh, F.,Pirochi, M.,Guichou, J.-F.,Ferrer, J.-L.,Labesse, G. (登録日: 2011-03-04, 公開日: 2011-08-24, 最終更新日: 2024-10-30)

主引用文献

le Maire, A.,Gelin, M.,Pochet, S.,Hoh, F.,Pirocchi, M.,Guichou, J.F.,Ferrer, J.L.,Labesse, G.
In-plate protein crystallization, in situ ligand soaking and X-ray diffraction.
Acta Crystallogr.,Sect.D, 67:747-755, 2011

PubMed Abstract: X-ray crystallography is now a recognized technique for ligand screening, especially for fragment-based drug design. However, protein crystal handling is still tedious and limits further automation. An alternative method for the solution of crystal structures of proteins in complex with small ligands is proposed. Crystallization drops are directly exposed to an X-ray beam after cocrystallization or soaking with the desired ligands. The use of dedicated plates in connection with an optimal parametrization of the G-rob robot allows efficient data collection. Three proteins currently under study in our laboratory for ligand screening by X-ray crystallography were used as validation test cases. The protein crystals belonged to different space groups, including a challenging monoclinic case. The resulting diffraction data can lead to clear ligand recognition, including indication of alternating conformations. These results demonstrate a possible method for automation of ligand screening by X-ray crystallography.

PubMed: 21904027
DOI: 10.1107/S0907444911023249

実験手法

X-RAY DIFFRACTION (1.5 Å)