5MPK

Crystal structure of CREBBP bromodomain complexed with DK19

5MPK の概要

• エントリーDOI: 10.2210/pdb5mpk/pdb
• 分子名称: CREB-binding protein, ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide (3 entities in total)
• 機能のキーワード: crebbp bromodomain, inhibitor, transcription
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 29315.64

構造登録者

Zhu, J.,Caflisch, A. (登録日: 2016-12-16, 公開日: 2018-01-17, 最終更新日: 2024-05-08)

主引用文献

Zhu, J.,Dong, J.,Batiste, L.,Unzue, A.,Dolbois, A.,Pascanu, V.,Sledz, P.,Nevado, C.,Caflisch, A.
Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9:929-934, 2018

PubMed Abstract: We analyze 20 crystal structures of complexes between the CBP bromodomain and small-molecule ligands that belong to eight different chemotypes identified by docking. The binding motif of the moiety that mimics the natural ligand (acetylated side chain of lysine) at the bottom of the binding pocket is conserved. In stark contrast, the rest of the ligands form different interactions with different side chains and backbone polar groups on the outer rim of the binding pocket. Hydrogen bonds are direct or water-bridged. van der Waals contacts are optimized by rotations of hydrophobic side chains and a slight inward displacement of the ZA loop. Rare types of interactions are observed for some of the ligands.

PubMed: 30258543
DOI: 10.1021/acsmedchemlett.8b00286

実験手法

X-RAY DIFFRACTION (1.9 Å)