Title A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Journal, issue, pages Eur. J. Med. Chem. , Vol. 240, Page 114570-114570, Year 2022Publish date Aug 19, 2021 (structure data deposition date) AuthorsMa, Y. / Yang, K.S. / Geng, Z.Z. / Alugubelli, Y.R. / Shaabani, N. / Vatansever, E.C. / Ma, X.R. / Cho, C.C. / Khatua, K. / Xiao, J. ...Ma, Y. / Yang, K.S. / Geng, Z.Z. / Alugubelli, Y.R. / Shaabani, N. / Vatansever, E.C. / Ma, X.R. / Cho, C.C. / Khatua, K. / Xiao, J. / Blankenship, L.R. / Yu, G. / Sankaran, B. / Li, P. / Allen, R. / Ji, H. / Xu, S. / Liu, W.R. External links Eur. J. Med. Chem. / PubMed:35779291Methods X-ray diffraction Resolution 1.63 - 3 Å Structure data PDB-7rvm : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 Method : X-RAY DIFFRACTION / Resolution : 1.95 Å
PDB-7rvn : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 Method : X-RAY DIFFRACTION / Resolution : 1.63 Å
PDB-7rvo : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 Method : X-RAY DIFFRACTION / Resolution : 1.8 Å
PDB-7rvp : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI14 Method : X-RAY DIFFRACTION / Resolution : 1.9 Å
PDB-7rvq : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16 Method : X-RAY DIFFRACTION / Resolution : 2.48 Å
PDB-7rvr : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 Method : X-RAY DIFFRACTION / Resolution : 2.46 Å
PDB-7rvs : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7rvt : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI20 Method : X-RAY DIFFRACTION / Resolution : 2.1 Å
PDB-7rvu : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 Method : X-RAY DIFFRACTION / Resolution : 2.5 Å
PDB-7rvv : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI22 Method : X-RAY DIFFRACTION / Resolution : 3 Å
PDB-7rvw : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7rvx : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7rvy : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI25 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7rvz : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI26 Method : X-RAY DIFFRACTION / Resolution : 1.9 Å
PDB-7rw0 : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7rw1 : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI28 Method : X-RAY DIFFRACTION / Resolution : 2.5 Å
Chemicals ChemComp-7V2 : Structure viewer N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7VB : Structure viewer N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide
ChemComp-DMS : Structure viewer DIMETHYL SULFOXIDE / DMSO, precipitant*YM
ChemComp-7VI : Structure viewer N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-7VQ : Structure viewer N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-7VW : Structure viewer N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7W5 : Structure viewer N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-81L : Structure viewer N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-7XK : Structure viewer N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7XT : Structure viewer N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7Y2 : Structure viewer N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7YB : Structure viewer benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate
ChemComp-7YI : Structure viewer benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate
ChemComp-7YQ : Structure viewer O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-7YW : Structure viewer O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChemComp-7YZ : Structure viewer N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-800 : Structure viewer N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Source severe acute respiratory syndrome coronavirus 2 Keywords VIRAL PROTEIN / HYDROLASE/INHIBITOR / COVID-19 / SARS-CoV-2 / main protease / reversible covalent inhibitors / HYDROLASE-INHIBITOR complex