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TitleIndole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 14702-14714, Year 2021
Publish dateJul 6, 2021 (structure data deposition date)
AuthorsGhosh, A.K. / Raghavaiah, J. / Shahabi, D. / Yadav, M. / Anson, B.J. / Lendy, E.K. / Hattori, S.I. / Higashi-Kuwata, N. / Mitsuya, H. / Mesecar, A.D.
External linksJ. Med. Chem. / PubMed:34528437
MethodsX-ray diffraction
Resolution1.63 - 1.65 Å
Structure data

PDB-7rbz:
X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7rc0:
X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7rc1:
X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

Chemicals

ChemComp-4IJ:
5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate

ChemComp-HOH:
WATER

ChemComp-4I9:
5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate

ChemComp-NA:
Unknown entry

ChemComp-4IO:
5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate

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

Source
  • severe acute respiratory syndrome coronavirus 2
  • severe acute respiratory syndrome coronavirus
KeywordsVIRAL PROTEIN / SARS-CoV-2 / COVID-19 / 3CLpro / mpro / 3CL / main / protease / inhibitor / covalent / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / SARS-CoV

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