Protein Crystallography in Drug Discovery

Dear Colleagues,

In recent decades, X-Ray crystallography has been affirmed as a powerful technique to provide atomic-level details on protein targets and their interactions with specific drugs. Structural information, derived from X-ray crystallographic data, plays a key role in the rational development of improved affinity drugs, showing the compound binding modes in specific sites of target proteins. Structural information is also pivotal to elucidate peculiar mechanisms of inhibition, such as for the b-lactamase inhibitor avibactam, whose mechanism of recyclization upon deacylation from the target enzyme was unveiled by protein crystallography.

Recently, highly automated programs based on X-ray crystallography have been created to potentiate fragment-based screening, a well-established and powerful approach to early drug discovery. The most advanced synchrotron X-ray sources are, or will soon be, equipped with dedicated high throughput chemical fragment screening beamlines. Through these automated methods, also covering data collection and analysis, large libraries of fragments can be investigated, allowing 1000 or more compounds to be screened individually in less than a week.  

This Special Issue features multidisciplinary research articles and reviews focused on the contribution of protein crystallography in drug discovery and development. The main topics covered by this Special Issue are the structural investigation of drug targets by X-ray crystallography and the application of this technique to structure-based and fragment-based drug development and to the elucidation of peculiar mechanisms of inhibition.

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• Protein crystal structure
• Structure-based drug design 
• Fragment-based screening
• Drug discovery
• Drug development
• Catalytic mechanism
• Allosteric sites
• Allosteric modulators
• Conformational changes