Identifying new ligands for the SARS-CoV-2 Macrodomain by Fragment Screening and Multi-temperature Crystallography

Macrodomain is a compelling target for SARS-CoV-2, but there are no inhibitors (or even starting points for inhibitors). The QCRG Structural Biology Consortium performed a crystallographic fragments screen, identifying a few small molecules to kick-start our work to develop an inhibitor. Our friends in the UK, Ivan Ahel’s lab and X-Chem, did something similar and found even more fragment starting points. We are releasing the data together!

This record (see README file) has the data available here: https://fraserlab.com/macrodomain/ and published here: https://pubmed.ncbi.nlm.nih.gov/33853786/