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Toward G protein-coupled receptor structure-based drug design using X-ray lasers

Authors: Andrii Ishchenko; Benjamin Stauch; Gye Won Han; Alexander Batyuk; Anna Shiriaeva; Chufeng Li; Nadia Zatsepin; +11 Authors

Toward G protein-coupled receptor structure-based drug design using X-ray lasers

Abstract

Rational structure-based drug design (SBDD) relies on the availability of a large number of co-crystal structures to map the ligand-binding pocket of the target protein and use this information for lead-compound optimization via an iterative process. While SBDD has proven successful for many drug-discovery projects, its application to G protein-coupled receptors (GPCRs) has been limited owing to extreme difficulties with their crystallization. Here, a method is presented for the rapid determination of multiple co-crystal structures for a target GPCR in complex with various ligands, taking advantage of the serial femtosecond crystallography approach, which obviates the need for large crystals and requires only submilligram quantities of purified protein. The method was applied to the human β2-adrenergic receptor, resulting in eight room-temperature co-crystal structures with six different ligands, including previously unreported structures with carvedilol and propranolol. The generality of the proposed method was tested with three other receptors. This approach has the potential to enable SBDD for GPCRs and other difficult-to-crystallize membrane proteins.

Country
Australia
Keywords

serial femtosecond crystallography, Crystallography, 500, membrane proteins, Research Papers, structure determination, drug discovery, g protein-coupled receptors, x-ray free-electron lasers, QD901-999, molecular recognition, protein structure

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
57
Top 1%
Top 10%
Top 1%
Green
gold