5E73

Crystal Structure of BAZ2B bromodomain in complex with acetylindole compound UZH47

5E73 の概要

• エントリーDOI: 10.2210/pdb5e73/pdb
• 分子名称: Bromodomain adjacent to zinc finger domain protein 2B, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide (3 entities in total)
• 機能のキーワード: four helical bundle, transcription
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Nucleus : Q9UIF8
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 13853.93

構造登録者

Lolli, G.,Spiliotopoulos, D.,Unzue, A.,Nevado, C.,Caflisch, A. (登録日: 2015-10-11, 公開日: 2015-10-28, 最終更新日: 2024-01-10)

主引用文献

Unzue, A.,Zhao, H.,Lolli, G.,Dong, J.,Zhu, J.,Zechner, M.,Dolbois, A.,Caflisch, A.,Nevado, C.
The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
J. Med. Chem., 59:3087-3097, 2016

PubMed Abstract: Small-molecule hits for the bromodomains of CREBBP and BAZ2B have been identified by scaffold hopping followed by docking of a set of ∼200 compounds containing the acetyl indole scaffold. Chemical synthesis of nearly 30 derivatives has resulted in ligands of representatives of three subfamilies of human bromodomains with favorable ligand efficiency. The X-ray crystal structures of three different bromodomains (CREBBP, BAZ2B, and BRPF1b) in complex with acetyl indole derivatives reveal the influence of the gatekeeper residue on the orientation of small-molecule ligands in the acetyl lysine binding site.

PubMed: 26982797
DOI: 10.1021/acs.jmedchem.5b01757

実験手法

X-RAY DIFFRACTION (1.71 Å)