Title A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Journal, issue, pages Eur. J. Med. Chem. , Vol. 240, Page 114596-114596, Year 2022Publish date Sep 15, 2021 (structure data deposition date) AuthorsAlugubelli, Y.R. / Geng, Z.Z. / Yang, K.S. / Shaabani, N. / Khatua, K. / Ma, X.R. / Vatansever, E.C. / Cho, C.C. / Ma, Y. / Xiao, J. ...Alugubelli, Y.R. / Geng, Z.Z. / Yang, K.S. / Shaabani, N. / Khatua, K. / Ma, X.R. / Vatansever, E.C. / Cho, C.C. / Ma, Y. / 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:35839690Methods X-ray diffraction Resolution 1.7 - 2.6 Å Structure data PDB-7s6w : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 Method : X-RAY DIFFRACTION / Resolution : 2.29 Å
PDB-7s6x : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30 Method : X-RAY DIFFRACTION / Resolution : 1.8 Å
PDB-7s6y : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7s6z : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7s70 : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34 Method : X-RAY DIFFRACTION / Resolution : 2.6 Å
PDB-7s71 : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI35 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7s72 : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 Method : X-RAY DIFFRACTION / Resolution : 2.5 Å
PDB-7s73 : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 Method : X-RAY DIFFRACTION / Resolution : 1.85 Å
PDB-7s74 : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI38 Method : X-RAY DIFFRACTION / Resolution : 1.7 Å
PDB-7s75 : Structure viewer Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42 Method : X-RAY DIFFRACTION / Resolution : 1.8 Å
Chemicals ChemComp-8G9 : Structure viewer (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-I70 : Structure viewer (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-8GW : Structure viewer (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-I71 : Structure viewer (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-8H3 : Structure viewer (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-8H9 : Structure viewer (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-8I0 : Structure viewer (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-I69 : Structure viewer (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name)
ChemComp-I68 : Structure viewer N-(tert-butylcarbamoyl)-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-8I7 : Structure viewer (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Source severe acute respiratory syndrome coronavirus 2 Keywords VIRAL PROTEIN / HYDROLASE/INHIBITOR / main protease / HYDROLASE-INHIBITOR complex