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Structure paper

TitleStructural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Journal, issue, pagesInt J Mol Sci, Vol. 22, Year 2021
Publish dateOct 6, 2020 (structure data deposition date)
AuthorsCostanzi, E. / Kuzikov, M. / Esposito, F. / Albani, S. / Demitri, N. / Giabbai, B. / Camasta, M. / Tramontano, E. / Rossetti, G. / Zaliani, A. / Storici, P.
External linksInt J Mol Sci / PubMed:34769210
MethodsX-ray diffraction
Resolution1.6 - 1.94 Å
Structure data

PDB-7alh:
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup C2).
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7ali:
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)).
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7bb2:
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(1))
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7be7:
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-7bgp:
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in absence of DTT.
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-7nf5:
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2.
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-7ng3:
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1.
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7ng6:
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1 in absence of DTT.
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

Chemicals

ChemComp-HOH:
WATER / Water

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-CL:
Unknown entry / Chloride

ChemComp-NA:
Unknown entry

ChemComp-ALD:
N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER / Diethylene glycol

ChemComp-IPA:
ISOPROPYL ALCOHOL / alkaloid*YM / Isopropyl alcohol

ChemComp-ACT:
ACETATE ION / Acetate

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Mpro / 3CLpro / EXSCALATE4COV / drug discovery / Elettra / MG-132

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