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Structure paper

TitleA taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
Journal, issue, pagesTo Be Published
Publish dateMar 16, 2020 (structure data deposition date)
AuthorsMesecar, A.D.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.46 - 2.1 Å
Structure data

PDB-6w63:
Structure of COVID-19 main protease bound to potent broad-spectrum non-covalent inhibitor X77
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6w79:
Structure of SARS-CoV main protease bound to potent broad-spectrum non-covalent inhibitor X77
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-6w81:
Structure of PEDV main protease bound to potent broad-spectrum non-covalent inhibitor X77
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-6wco:
Structure of SARS main protease bound to inhibitor X47
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

Chemicals

ChemComp-X77:
N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide

ChemComp-HOH:
WATER / Water

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

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM / MES (buffer)

ChemComp-MLA:
MALONIC ACID / Malonic acid

ChemComp-X47:
N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide

Source
  • severe acute respiratory syndrome coronavirus 2
  • sars-cov-2 (virus)
  • porcine epidemic diarrhea virus
  • sars coronavirus urbani
KeywordsVIRAL PROTEIN/INHIBITOR / COVID-19 / SARS / SARS-CoV-2 / SARS-CoV / main protease / 3C-like protease / 3CL protease / 3Clpro / Mpro / broad-spectrum / inhibitor / proteinase / non-covalent / reversible / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / ANTIVIRAL PROTEIN / VIRAL PROTEIN-INHIBITOR complex / 3C-like / X77 / coronavirus / drug / VIRAL PROTEIN / porcine epidemic diarrhea virus / PEDV

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