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TitleRational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2.
Journal, issue, pagesEur. J. Med. Chem., Vol. 244, Page 114857-114857, Year 2022
Publish dateMay 13, 2022 (structure data deposition date)
AuthorsDi Micco, S. / Rahimova, R. / Sala, M. / Scala, M.C. / Vivenzio, G. / Musella, S. / Andrei, G. / Remans, K. / Mammri, L. / Snoeck, R. ...Di Micco, S. / Rahimova, R. / Sala, M. / Scala, M.C. / Vivenzio, G. / Musella, S. / Andrei, G. / Remans, K. / Mammri, L. / Snoeck, R. / Bifulco, G. / Di Matteo, F. / Vestuto, V. / Campiglia, P. / Marquez, J.A. / Fasano, A.
External linksEur. J. Med. Chem. / PubMed:36332548
MethodsX-ray diffraction
Resolution1.336 - 1.999 Å
Structure data

PDB-7zv5:
Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 4
Method: X-RAY DIFFRACTION / Resolution: 1.999 Å

PDB-7zv7:
Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 57
Method: X-RAY DIFFRACTION / Resolution: 1.336 Å

PDB-7zv8:
Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58
Method: X-RAY DIFFRACTION / Resolution: 1.937 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-OCA:
OCTANOIC ACID (CAPRYLIC ACID)

Source
  • severe acute respiratory syndrome coronavirus 2
  • synthetic construct (others)
KeywordsANTIVIRAL PROTEIN / SARS Cov-2 / 3CL / main protease

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