8GVY
 
 | | SARS CoV-2 Mpro in complex with D-3-149 | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, 3C-like proteinase nsp5 | | Authors: | Liu, M, Huang, H. | | Deposit date: | 2022-09-16 | | Release date: | 2023-09-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | SARS CoV-2 Mpro in complex with D-3-149
To Be Published
|
|
8GWJ
 | |
8DD6
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant in Complex with GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, DIMETHYL SULFOXIDE, ORF1a polyprotein | | Authors: | Tran, N, McLeod, M.J, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | Deposit date: | 2022-06-17 | | Release date: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
|
|
8GXG
 | | The crystal structure of SARS-CoV-2 main protease in complex with 14a | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide | | Authors: | Zhao, Y, Zhao, J, Shao, M, Yang, H, Rao, Z. | | Deposit date: | 2022-09-20 | | Release date: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | The crystal structure of SARS-CoV-2 main protease in complex with 14a
To Be Published
|
|
8GXH
 | | The crystal structure of SARS-CoV-2 main protease in complex with 14b | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide | | Authors: | Zhao, Y, Zhao, J, Shao, M, Yang, H, Rao, Z. | | Deposit date: | 2022-09-20 | | Release date: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | The crystal structure of SARS-CoV-2 main protease in complex with 14b
To Be Published
|
|
8GXI
 | | The crystal structure of SARS-CoV-2 main protease in complex with 14c | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide | | Authors: | Zhao, Y, Zhao, J, Shao, M, Yang, H, Rao, Z. | | Deposit date: | 2022-09-20 | | Release date: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | The crystal structure of SARS-CoV-2 main protease in complex with 14c
To Be Published
|
|
8GZB
 | | SARS-CoV-2 3CLpro | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-chlorophenyl)-1,3,4-oxadiazole, 3C-like proteinase nsp5 | | Authors: | Wang, F, Cen, Y.X, Tian, P. | | Deposit date: | 2022-09-26 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Nature-inspired catalytic asymmetric rearrangement of cyclopropylcarbinyl cation.
Sci Adv, 9, 2023
|
|
8P99
 | | SARS-CoV-2 S-protein:D614G mutant in 1-up conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1,Spike glycoprotein | | Authors: | Adhav, A, Forcada-Nadal, A, Marco-Marin, C, Lopez-Redondo, M.L, Llacer, J.L. | | Deposit date: | 2023-06-05 | | Release date: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein.
J.Med.Chem., 66, 2023
|
|
8P9Y
 | | SARS-CoV-2 S protein S:D614G mutant in 3-down with binding site of an entry inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, ... | | Authors: | Adhav, A, Forcada-Nadal, A, Marco-Marin, C, Lopez-Redondo, M.L, Llacer, J.L. | | Deposit date: | 2023-06-06 | | Release date: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein.
J.Med.Chem., 66, 2023
|
|
8SG6
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant Reduced with 20mM TCEP | | Descriptor: | 3C-like proteinase nsp5, GLYCEROL | | Authors: | Tran, N, McLeod, M.J, Barwell, S, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | Deposit date: | 2023-04-11 | | Release date: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
|
|
7UKL
 | |
7UKM
 | |
8CRF
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 5E11 refined against anomalous diffraction data | | Descriptor: | Host translation inhibitor nsp1, ~{N}-methyl-1-(4-thiophen-2-ylphenyl)methanamine | | Authors: | Ma, S, Mykhaylyk, V, Pinotsis, N, Bowler, M.W, Kozielski, F. | | Deposit date: | 2023-03-08 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1.
Int J Mol Sci, 24, 2023
|
|
8CRK
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2 refined against anomalous diffraction data | | Descriptor: | (1~{R})-1-(4-chlorophenyl)ethanamine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Mikhailik, V, Pinotsis, N, Bowler, M.W, Kozielski, F. | | Deposit date: | 2023-03-08 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1.
Int J Mol Sci, 24, 2023
|
|
8CRM
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11C6 refined against anomalous diffraction data | | Descriptor: | 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Mikhailik, V, Pinotsis, N, Bowler, M.W, Kozielski, F. | | Deposit date: | 2023-03-08 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1.
Int J Mol Sci, 24, 2023
|
|
8FXC
 | | SARS-CoV-2 BQ.1.1 spike RBD bound to the human ACE2 ectodomain and the S309 neutralizing antibody Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, S309 Heavy chain, ... | | Authors: | Park, Y.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Veesler, D. | | Deposit date: | 2023-01-24 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Neutralization, effector function and immune imprinting of Omicron variants.
Nature, 621, 2023
|
|
8I3S
 | | Local CryoEM structure of the SARS-CoV-2 S6P in complex with 7B3 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain od Fab 7B3, Light chain of Fab 7B3, ... | | Authors: | Li, Z, Yu, F, Cao, S, ZHao, H. | | Deposit date: | 2023-01-17 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge.
Signal Transduct Target Ther, 8, 2023
|
|
8I3U
 | | Local CryoEM structure of the SARS-CoV-2 S6P in complex with 14B1 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 14B1, Light chain of Fab 14B1, ... | | Authors: | Li, Z, Yu, F, Cao, S. | | Deposit date: | 2023-01-18 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge.
Signal Transduct Target Ther, 8, 2023
|
|
7UUG
 | | SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with ML1006a | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-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 nsp5, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-04-28 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
|
|
7UUP
 | | SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-04-28 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
|
|
8BWU
 | | Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Transcription factor ETV6,Proofreading exoribonuclease nsp14, ZINC ION | | Authors: | Konkolova, E, Klima, M, Boura, E, Jin, J, Kaniskan, H.U, Han, Y, Vedadi, M. | | Deposit date: | 2022-12-07 | | Release date: | 2023-10-11 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
Digit Discov, 2024
|
|
8EOY
 | |
8EQF
 | | cryoEM structure of a broadly neutralizing anti-SARS-CoV-2 antibody STI-9167 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | | Authors: | Bajic, G. | | Deposit date: | 2022-10-07 | | Release date: | 2023-10-11 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | An in vitro experimental pipeline to characterize the epitope of a SARS-CoV-2 neutralizing antibody.
Mbio, 15, 2024
|
|
8EZV
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-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 nsp5 | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-11-01 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
|
|
8EZZ
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a2 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-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 nsp5, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-11-01 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | 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
|
|
