Author
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.

Year of Publication
2018
Journal
ACS Med Chem Lett
Volume
9
Issue
9
Number of Pages
929-934
Date Published
2018 Sep 13
Type of Article
Research Article
ISSN Number
1948-5875
DOI
10.1021/acsmedchemlett.8b00286
Alternate Journal
ACS Med. Chem. Lett.
PMCID
PMC6142054
PMID
30258543
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