4DHQ

Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening

4DHQ の概要

• エントリーDOI: 10.2210/pdb4dhq/pdb
• 関連するPDBエントリー: 3T0L 3T0M 3U9X 4DHM 4DHN 4DHO 4DHP 4DHR 4DHS 4DHT 4DHU
• 分子名称: 14-3-3 protein sigma, MAGNESIUM ION, CHLORIDE ION, ... (6 entities in total)
• 機能のキーワード: adapter protein, phosphoprotein binding, protein binding-inhibitor complex, protein binding/inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm: P31947
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 27128.07

構造登録者

Thiel, P.,Roeglin, L.,Kohlbacher, O.,Ottmann, C. (登録日: 2012-01-30, 公開日: 2013-07-31, 最終更新日: 2024-10-09)

主引用文献

Thiel, P.,Roglin, L.,Meissner, N.,Hennig, S.,Kohlbacher, O.,Ottmann, C.
Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions.
Chem.Commun.(Camb.), 49:8468-8470, 2013

PubMed Abstract: We report first non-covalent and exclusively extracellular inhibitors of 14-3-3 protein-protein interactions identified by virtual screening. Optimization by crystal structure analysis and in vitro binding assays yielded compounds capable of disrupting the interaction of 14-3-3σ with aminopeptidase N in a cellular assay.

PubMed: 23939230
DOI: 10.1039/c3cc44612c

実験手法

X-RAY DIFFRACTION (1.75 Å)