8DDM
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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
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8A4T
| crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
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8A4Q
| crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro. | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
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7Y42
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8DAO
| Crystal structure of SARS-CoV-2 spike stem fusion peptide in complex with neutralizing antibody COV44-79 | Descriptor: | COV44-79 heavy chain constant domain, COV44-79 heavy chain variable domain, COV44-79 light chain constant domain, ... | Authors: | Lin, T.H, Lee, C.C.D, Yuan, M, Wilson, I.A. | Deposit date: | 2022-06-13 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Broadly neutralizing antibodies target the coronavirus fusion peptide. Science, 377, 2022
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7Y3N
| Crystal structure of SARS-CoV receptor binding domain in complex with human antibody BIOLS56 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of BIOLS56, ... | Authors: | Rao, X, Chai, Y, Wu, Y, Gao, F. | Deposit date: | 2022-06-11 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | Defining a de novo non-RBM antibody as RBD-8 and its synergistic rescue of immune-evaded antibodies to neutralize Omicron SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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7Y3O
| Crystal structure of SARS-CoV-2 receptor binding domain in complex with human antibody BIOLS56 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of BIOLS56, Light chain of BIOLS56, ... | Authors: | Rao, X, Gao, F, Wu, Y, Gao, F. | Deposit date: | 2022-06-11 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Defining a de novo non-RBM antibody as RBD-8 and its synergistic rescue of immune-evaded antibodies to neutralize Omicron SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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5SRW
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5SQ0
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5SSB
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5SPZ
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5SSP
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers | Descriptor: | (1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-06-09 | Release date: | 2022-07-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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5SPX
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5SQ1
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5SRR
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5SQ2
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5SSC
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5SQ3
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5SRY
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5SPY
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5SSD
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer | Descriptor: | (1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-06-09 | Release date: | 2022-07-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQ4
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5SRX
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5SQ8
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