5REI
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856 | | Descriptor: | 3C-like proteinase, 4-[(3-chlorophenyl)methyl]morpholine, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REY
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911 | | Descriptor: | 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFD
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z126932614 | | Descriptor: | 2-[(methylsulfonyl)methyl]-1H-benzimidazole, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFS
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739 | | Descriptor: | 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGR
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RH6
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-15 | | Release date: | 2020-05-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
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5RL4
 | | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-3 (Mpro-x3124) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-08-05 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
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5RLL
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z425387594 | | Descriptor: | 1-(2-ethoxyphenyl)piperazine, Helicase, PHOSPHATE ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RLV
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2467208649 | | Descriptor: | Helicase, N-(propan-2-yl)-1H-benzimidazol-2-amine, PHOSPHATE ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RE7
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(4-sulfamoylphenyl)methyl]acetamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RM8
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1614545742 | | Descriptor: | Helicase, PHOSPHATE ION, ZINC ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.143 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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7ME0
 | | Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 6.0 | | Descriptor: | Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G. | | Deposit date: | 2021-04-06 | | Release date: | 2021-04-14 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.48 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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6ZSL
 | | Crystal structure of the SARS-CoV-2 helicase at 1.94 Angstrom resolution | | Descriptor: | PHOSPHATE ION, SARS-CoV-2 helicase NSP13, ZINC ION | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Arrowsmith, C.H, von Delft, F, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-07-15 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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7RB0
 | | Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 7.5 | | Descriptor: | Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G. | | Deposit date: | 2021-07-05 | | Release date: | 2021-07-14 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
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7RB2
 | | Cryo-EM structure of SARS-CoV-2 NSP15 NendoU in BIS-Tris pH 6.0 | | Descriptor: | Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G. | | Deposit date: | 2021-07-05 | | Release date: | 2021-07-14 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.27 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
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7NN0
 | | Crystal structure of the SARS-CoV-2 helicase in complex with AMP-PNP | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SARS-CoV-2 helicase NSP13, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Bountra, C, Gileadi, O. | | Deposit date: | 2021-02-23 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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7NIO
 | | Crystal structure of the SARS-CoV-2 helicase APO form | | Descriptor: | SARS-CoV-2 helicase NSP13, ZINC ION | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Bountra, C, Gileadi, O. | | Deposit date: | 2021-02-12 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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7NNG
 | | Crystal structure of the SARS-CoV-2 helicase in complex with Z2327226104 | | Descriptor: | 1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid, PHOSPHATE ION, SARS-CoV-2 helicase NSP13, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Bountra, C, Gileadi, O. | | Deposit date: | 2021-02-24 | | Release date: | 2021-04-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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7NW2
 | | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor.
Cell Chem Biol, 28, 2021
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7KEH
 | | Crystal structure from SARS-CoV-2 NendoU NSP15 | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Nakamura, A.M, Pereira, H.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliveira, K.I.Z, Oliva, G. | | Deposit date: | 2020-10-10 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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7KEG
 | | Crystal structure from SARS-COV2 NendoU NSP15 | | Descriptor: | PHOSPHATE ION, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Nakamura, A.M, Pereira, H.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliveira, K.I.Z, Oliva, G. | | Deposit date: | 2020-10-10 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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7KF4
 | | Crystal structure from SARS-CoV-2 NendoU NSP15 | | Descriptor: | CITRIC ACID, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Nakamura, A.M, Pereira, H.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliveira, K.I.Z, Oliva, G. | | Deposit date: | 2020-10-13 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5S1A
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-43406 | | Descriptor: | 5-amino-3-methyl-1H-pyrazole-4-carbonitrile, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.079 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S1G
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-108952 | | Descriptor: | (4-methylpyridin-3-yl)methanol, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S29
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z199959602 | | Descriptor: | 7-fluoro-N,2-dimethylquinoline-3-carboxamide, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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