Structural basis for recognition of antihistamine drug by human histamine receptor

Xueqian Peng, Linlin Yang, Zixuan Liu, Siyi Lou, Shiliu Mei, Meiling Li, Zhong Chen and Haitao Zhang ()
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Xueqian Peng: Zhejiang University
Linlin Yang: Zhengzhou University
Zixuan Liu: Zhejiang University
Siyi Lou: Zhejiang University
Shiliu Mei: Zhejiang University
Meiling Li: Zhengzhou University
Zhong Chen: Zhejiang Chinese Medical University
Haitao Zhang: Zhejiang University

Nature Communications, 2022, vol. 13, issue 1, 1-9

Abstract: Abstract The histamine receptors belong to the G protein-coupled receptor (GPCR) superfamily, and play important roles in the regulation of histamine and other neurotransmitters in the central nervous system, as potential targets for the treatment of neurologic and psychiatric disorders. Here we report the crystal structure of human histamine receptor H3R bound to an antagonist PF-03654746 at 2.6 Å resolution. Combined with the computational and functional assays, our structure reveals binding modes of the antagonist and allosteric cholesterol. Molecular dynamic simulations and molecular docking of different antihistamines further elucidate the conserved ligand-binding modes. These findings are therefore expected to facilitate the structure-based design of novel antihistamines.

Date: 2022
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DOI: 10.1038/s41467-022-33880-y

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