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Structure paper

TitleHit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Journal, issue, pagesAcs Pharmacol Transl Sci, Vol. 5, Page 255-265, Year 2022
Publish dateSep 7, 2021 (structure data deposition date)
AuthorsGlaser, J. / Sedova, A. / Galanie, S. / Kneller, D.W. / Davidson, R.B. / Maradzike, E. / Del Galdo, S. / Labbe, A. / Hsu, D.J. / Agarwal, R. ...Glaser, J. / Sedova, A. / Galanie, S. / Kneller, D.W. / Davidson, R.B. / Maradzike, E. / Del Galdo, S. / Labbe, A. / Hsu, D.J. / Agarwal, R. / Bykov, D. / Tharrington, A. / Parks, J.M. / Smith, D.M.A. / Daidone, I. / Coates, L. / Kovalevsky, A. / Smith, J.C.
External linksAcs Pharmacol Transl Sci / PubMed:35434531
MethodsX-ray diffraction
Resolution1.9 - 2 Å
Structure data

PDB-7s3k:
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530718726
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7s3s:
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724813
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7s4b:
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724963
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-Z26:
2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide

ChemComp-HOH:
WATER

ChemComp-860:
2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide

ChemComp-87H:
(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/INHIBITOR / enzyme-inhibitor complex / cysteine protease / homodimer / HYDROLASE / HYDROLASE-INHIBITOR complex

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