6QA1

ERK2 mini-fragment binding

6QA1 の概要

• エントリーDOI: 10.2210/pdb6qa1/pdb
• 分子名称: Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine, ... (4 entities in total)
• 機能のキーワード: ser/thr kinase, signal transduction, atp binding, signaling protein
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 43306.79

構造登録者

O'Reilly, M.,Cleasby, A.,Davies, T.G.,Hall, R.,Ludlow, F.,Murray, C.W.,Tisi, D.,Jhoti, H. (登録日: 2018-12-18, 公開日: 2019-06-26, 最終更新日: 2024-11-13)

主引用文献

O'Reilly, M.,Cleasby, A.,Davies, T.G.,Hall, R.J.,Ludlow, R.F.,Murray, C.W.,Tisi, D.,Jhoti, H.
Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24:1081-1086, 2019

PubMed Abstract: We present a novel crystallographic screening methodology (MiniFrags) that employs high-concentration aqueous soaks with a chemically diverse and ultra-low-molecular-weight library (heavy atom count 5-7) to identify ligand-binding hot and warm spots on proteins. We propose that MiniFrag screening represents a highly effective method for guiding optimisation of fragment-derived lead compounds or chemical tools and that the high screening hit rates reflect enhanced sampling of chemical space.

PubMed: 30878562
DOI: 10.1016/j.drudis.2019.03.009

実験手法

X-RAY DIFFRACTION (1.58 Å)