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Default NMR fragment screening hit induces plasticity of BRD7/9 bromodomains.

NMR fragment screening hit induces plasticity of BRD7/9 bromodomains.

NMR fragment screening hit induces plasticity of BRD7/9 bromodomains.

Chembiochem. 2016 May 19;

Authors: Wang N, Li F, Bao H, Li J, Wu J, Ruan K

Abstract
Complex biology associated with the inhibition of bromodomain and extra-terminal domain (BET) family using chemical probes has attracted increasing attention for the need to identify new non-BET bromodomain (BD) inhibitors. Several potent inhibitors of BRD9 BD have very recently been discovered with anti-cancer and anti-inflammation activity. However, its paralog BRD7 BD remains unexploited. Here, we identify new chemotypes targeting BRD7 BD using NMR fragment-based screening. BRD7/9 BDs exhibit similar patterns of chemical shift perturbations upon the titration of hit 1. The crystal structure demonstrates that hit 1 repels the Y222 group of BRD9 BD in a way similar to butyryllysine but not to the acetyllysine and known inhibitors. Hit 1 induces less rearrangement of residue F161 of BRD9 BD than acetyllysine, butyryllysine and crotonyllysine. Our study provides structural insight into the new generation of butyryllysine mimics for probing the function of BRD7/9 BD.


PMID: 27194508 [PubMed - as supplied by publisher]



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