3ZLS

Crystal structure of MEK1 in complex with fragment 6

3ZLS の概要

• エントリーDOI: 10.2210/pdb3zls/pdb
• 関連するPDBエントリー: 3ZLW 3ZLX 3ZLY 3ZM4
• 分子名称: DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID, SODIUM ION, ... (4 entities in total)
• 機能のキーワード: transferase
• 由来する生物種: HOMO SAPIENS (HUMAN)
• 細胞内の位置: Cytoplasm, cytoskeleton, centrosome: Q02750
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 39116.04

構造登録者

Amaning, K.,Lowinsky, M.,Vallee, F.,Steier, V.,Marcireau, C.,Ugolini, A.,Delorme, C.,McCort, G.,Andouche, C.,Vougier, S.,Llopart, S.,Halland, N.,Rak, A. (登録日: 2013-02-04, 公開日: 2013-05-22, 最終更新日: 2024-05-08)

主引用文献

Amaning, K.,Lowinski, M.,Vallee, F.,Steier, V.,Marcireau, C.,Ugolini, A.,Delorme, C.,Foucalt, F.,Mccort, G.,Derimay, N.,Andouche, C.,Vougier, S.,Llopart, S.,Halland, N.,Rak, A.
The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23:3620-, 2013

PubMed Abstract: We report the analysis of an in-house fragment screening campaign for the oncology target MEK1. The application of virtual screening (VS) as a primary fragment screening approach, followed by biophysical validation using differential screening fluorimetry (DSF), with resultant binding mode determination by X-ray crystallography (X-ray), is presented as the most time and cost-effective combination of in silico and in vitro methods to identify fragments. We demonstrate the effectiveness of the VS-DSF workflow for the early identification of fragments to both 'jump-start' the drug discovery project and to complement biochemical screening data.

PubMed: 23648182
DOI: 10.1016/J.BMCL.2013.04.003

実験手法

X-RAY DIFFRACTION (2.5 Å)