7SF3
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-02 | Release date: | 2022-10-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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7SFH
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML102 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-03 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
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7SGH
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N | Descriptor: | (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide, 3C-like proteinase | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-05 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
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7SET
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000 | Descriptor: | (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, 3C-like proteinase, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-01 | Release date: | 2022-10-05 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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7RVO
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVM
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVW
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 | Descriptor: | 3C-like proteinase, 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 | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVR
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVS
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RW0
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 | Descriptor: | 3C-like proteinase, N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7SF1
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-02 | Release date: | 2022-10-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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7RVZ
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI26 | Descriptor: | 3C-like proteinase, 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 | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVU
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RW1
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7RVQ
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16 | Descriptor: | 3C-like proteinase, 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 | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVX
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24 | Descriptor: | 3C-like proteinase, 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 | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVN
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVV
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI22 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVY
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI25 | Descriptor: | 3C-like proteinase, 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 | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVP
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI14 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVT
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI20 | Descriptor: | 3C-like proteinase, 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 | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7S6X
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30 | Descriptor: | (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, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7S71
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI35 | Descriptor: | (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, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7S75
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42 | Descriptor: | (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, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7S72
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 | Descriptor: | (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, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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