5F36

Crystal structure of the bromodomain of human ATAD2 in complex with Compound A12

5F36 の概要

• エントリーDOI: 10.2210/pdb5f36/pdb
• 分子名称: ATPase family AAA domain-containing protein 2, [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium, SULFATE ION, ... (5 entities in total)
• 機能のキーワード: hydrolase inhibitor complex, transferase
• 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: 15799.29

構造登録者

Dong, J.,Caflisch, A. (登録日: 2015-12-02, 公開日: 2016-12-14, 最終更新日: 2024-01-10)

主引用文献

Dolbois, A.,Batiste, L.,Wiedmer, L.,Dong, J.,Brutsch, M.,Huang, D.,Deerain, N.M.,Spiliotopoulos, D.,Cheng-Sanchez, I.,Laul, E.,Nevado, C.,Sledz, P.,Caflisch, A.
Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11:1573-1580, 2020

PubMed Abstract: Small molecule ligand binding to the ATAD2 bromodomain is investigated here through the synergistic combination of molecular dynamics and protein crystallography. A previously unexplored conformation of the binding pocket upon rearrangement of the gatekeeper residue Ile1074 has been found. Further, our investigations reveal how minor structural differences in the ligands result in binding with different plasticity of the ZA loop for this difficult-to-drug bromodomain.

PubMed: 32832026
DOI: 10.1021/acsmedchemlett.0c00080

実験手法

X-RAY DIFFRACTION (1.5 Å)