9AT0
 
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9ATA
 | | Crystal structure of MERS 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9AT4
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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7MGS
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7MGR
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7M8M
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 11 | | Descriptor: | 3C-like proteinase, 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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7M8Y
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 15 | | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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7M90
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 50 | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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7M8O
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 19 | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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7M91
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 25 | | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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8YE4
 | | The complex of TCR NYN-I and HLA-A24 bound to SARS-CoV-2 Spike448-456 peptide NYNYLYRLF | | Descriptor: | Beta-2-microglobulin, MHC class I antigen precusor, Spike protein S1, ... | | Authors: | Deng, S.S, Jin, T.C, Xu, Z.H, Wang, M.H. | | Deposit date: | 2024-02-21 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into immune escape at killer T cell epitope by SARS-CoV-2 Spike Y453F variants.
J.Biol.Chem., 300, 2024
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7M8Z
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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8ZHE
 | | SARS-CoV-2 spike trimer (6P) in complex with three R1-26 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of R1-26 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-10 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein and potentially drive the genesis of Omicron variants.
Nat Commun, 15, 2024
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7M8X
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile, 3C-like proteinase | | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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8ZHP
 | | Dimer of SARS-CoV-2 S1 in complex with H18 and R1-32 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H18 Fab, Heavy chain of R1-32 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-11 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.66 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein and potentially drive the genesis of Omicron variants.
Nat Commun, 15, 2024
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8ZHF
 | | SARS-CoV-2 spike trimer (6P) in complex with R1-26 Fab, head-to-head aggregate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of R1-26 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-10 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (5.26 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein and potentially drive the genesis of Omicron variants.
Nat Commun, 15, 2024
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7M8P
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23 | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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7M8N
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16 | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
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8ZV9
 | | Complex structure of HLA2402 with recognizing SARS-CoV-2 Y453F epitope NYNYLFRLF | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, MHC class I antigen, ... | | Authors: | Deng, S.S, Jin, T.C, Xu, Z.H, Wang, M.H. | | Deposit date: | 2024-06-11 | | Release date: | 2024-08-21 | | Last modified: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural insights into immune escape at killer T cell epitope by SARS-CoV-2 Spike Y453F variants.
J.Biol.Chem., 300, 2024
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8ZHH
 | | SARS-CoV-2 spike trimer (6P) in complex with two H18 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H18 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-10 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (5.55 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein and potentially drive the genesis of Omicron variants.
Nat Commun, 15, 2024
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8ZHL
 | | SARS-CoV-2 spike trimer (6P) in complex with two H18 and two R1-32 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H18 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-11 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.96 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein and potentially drive the genesis of Omicron variants.
Nat Commun, 15, 2024
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8ZHK
 | | SARS-CoV-2 spike trimer (6P) in complex with three H18 Fabs, head-to-head aggregate (C3 symmetry) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H18 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-11 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein and potentially drive the genesis of Omicron variants.
Nat Commun, 15, 2024
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8ZHN
 | | SARS-CoV-2 spike trimer (6P) in complex with three H18 and three R1-32 Fabs (one RBD rotated) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H18 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-11 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (4.12 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein and potentially drive the genesis of Omicron variants.
Nat Commun, 15, 2024
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8ZHM
 | | SARS-CoV-2 spike trimer (6P) in complex with three H18 and three R1-32 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H18 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-11 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein and potentially drive the genesis of Omicron variants.
Nat Commun, 15, 2024
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7MBI
 | | Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor | | Descriptor: | 2,4,6-trimethylpyridine-3-carboxylic acid, 3C-like proteinase, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | | Authors: | Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. | | Deposit date: | 2021-03-31 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Peptidomimetic alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability.
J.Med.Chem., 65, 2022
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