Structure-Based Drug Design at Room Temperature?

In a new blog article in our series on structural biology and drug design, we would like to draw our readers' attention to the virtual issue of Acta Cryst D, Structural Biology, edited by Robert Steiner and dedicated to the revival of room-temperature protein crystallography at synchrotrons.

After more than 20 years of cryo-crystallography, the trend seems to be returning to room-temperature (RT) crystallography. Among the advantages of RT-crystallography is that measurements at room temperature can be used to assist in deciding if poor cryo-diffraction originates from sample damage caused by cryoprotectants, flash cooling, or other crystal quality issues. In addition, crystal lattice organization may be degraded by cryo-cooling, resulting in non-isomorphism and high mosaicity. There are also other factors related to the interpretation of the data. For example, functionally significant information may be hidden if functionally relevant disordered regions in an RT structure are ordered in a cryo-structure. Furthermore, the cryoprotectant used for cryo-crystallography has the potential to alter some side chain conformations and may introduce extra electron density into the structure. Together with new technical developments, these realizations triggered the revival of RT-crystallography.

The issue contains some examples related to drug discovery, one of which is discussed in the blog article.

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Latest publications

The SARomics team contributed to the review article ?Ligand selectivity hotspots in serotonin GPCRs? that was recently published in Trends in Pharmacological Sciences.

A variety of diseases affect the serotonergic system, but current drugs often cause harmful side effects. The surge in high-resolution ligand-receptor structures offers insights into binding selectivity, paving the way for more specific and safer treatments. This study should be a very useful resource for future therapeutic development of subtype-selective ligands. DOI:?https://doi.org/10.1016/j.tips.2023.09.012

Meetings

The SARomics team (Maria H?kansson and Kenth Hallberg) participated in the Protein Structure Determination in Industry (PSDI) in Cambridge (12-14 November), and Carl Diehl and Olof Stenstr?m participated in the?Protein and Antibody Engineering Summit (PEGS)?in Lisbon (November 14-16).