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The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains

The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains

Andrea Unzue, Hongtao Zhao, Graziano Lolli, Jing Dong, Jian Zhu, Melanie Zechner, Aymeric Dolbois, Amedeo Caflisch, Cristina Nevado

J Med Chem. 2016 Apr 14;59(7):3087-97.

PMID: 26982797

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
IAR42416125	BAZ2B (2054-2168) human			Price

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