Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution

descriptionPublicationkeyboard_double_arrow_right Article 10 Nov 2021 English Publisher:American Chemical Society (ACS)Journal:Journal of the American Chemical Society, volume 143, pages 19,306-19,310 (issn: 0002-7863, eissn: 1520-5126,

Copyright policy )Funded by:NIH | Methods to accelerate pro...

Authors: Angus J. Robertson; Joseph M. Courtney; Yang Shen; Jinfa Ying; Ad Bax;

doi: 10.1021/jacs.1c10588 , 10.5281/zenodo.5620973 , 10.5281/zenodo.5553186 , 10.5281/zenodo.5546136 , 10.5281/zenodo.5546137

pmid: 34757725

pmc: PMC8592127

Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution

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Abstract

1) ARTSY-HNCO and TATER TROSY-HNCO Bruker pulse programs, acquisition parameters, NMRPipe/SMILE processing scripts 2) Updated alphaFold2 implementation and instructions, structures generated by alphaFold2 without restrictions, with date limit, with sequence limit using modified codes, and tables of RDCs

Related Organizations

National Institutes of Health
United States
National Institute of Health
Pakistan

Keywords

Protein Folding, Magnetic Resonance Spectroscopy, Protein Conformation, SARS-CoV-2, X-Rays, Molecular Conformation, COVID-19, Molecular Dynamics Simulation, Crystallography, X-Ray, Residual Dipolar Coupling, ARTSY, TATER, SARS-CoV-2 Main Protease, AlphaFold2, Catalytic Domain, Residual Dipolar Coupling, ARTSY, TATER, SARS-CoV-2 Main Protease, AlphaFold2, Structure Prediction, Python, Amber, Coronavirus 3C Proteases, Software

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