Toward G protein-coupled receptor structure-based drug design using X-ray lasers
Toward G protein-coupled receptor structure-based drug design using X-ray lasers
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.
- Kyoto University Japan
- Swinburne University of Technology Australia
- Stanford University United States
- University of California System United States
- Rutherford Appleton Laboratory United Kingdom
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
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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