5RLZ
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2293643386 | Descriptor: | (3R)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid, 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 (1.97 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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8RJY
| Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) | Descriptor: | 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | Deposit date: | 2023-12-22 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs. J.Med.Chem., 67, 2024
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7GJQ
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-78e1d523-1 (Mpro-P0627) | Descriptor: | (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzothiopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GIZ
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-4 (Mpro-P0148) | Descriptor: | (4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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5SLG
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z32400357 | Descriptor: | 1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | Authors: | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | Deposit date: | 2022-03-03 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | PanDDA analysis group deposition To Be Published
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8HVY
| Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with PF07304814 | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | Authors: | Wang, J, Zhang, J, Li, J. | Deposit date: | 2022-12-28 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814. Mol Biomed, 4, 2023
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7GK5
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-7 (Mpro-P0793) | Descriptor: | (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GKE
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-dd3ad2b5-3 (Mpro-P0851) | Descriptor: | (4S)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GGV
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-91acba05-6 (Mpro-x12710) | Descriptor: | (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GHD
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-4e090d3a-57 (Mpro-x3298) | Descriptor: | (2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GF9
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TAT-ENA-80bfd3e5-4 (Mpro-x11590) | Descriptor: | 1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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5RLW
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z45705015 | 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 (1.97 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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7GFA
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-3b92565d-1 (Mpro-x11609) | Descriptor: | 2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.971 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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5RGY
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1535580916 (Mpro-x2581) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)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: | 2020-05-15 | Release date: | 2020-05-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.976 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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8DIF
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6WKQ
| 1.98 Angstrom Resolution Crystal Structure of NSP16-NSP10 Heterodimer from SARS-CoV-2 in Complex with Sinefungin | Descriptor: | 2'-O-methyltransferase, FORMIC ACID, Non-structural protein 10, ... | Authors: | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-04-16 | Release date: | 2020-04-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | High-resolution structures of the SARS-CoV-2 2'- O -methyltransferase reveal strategies for structure-based inhibitor design. Sci.Signal., 13, 2020
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8DRZ
| Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp13-nsp14 (C13) cut site sequence | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | Authors: | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | Deposit date: | 2022-07-21 | Release date: | 2022-09-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation. Nat Commun, 13, 2022
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5RLB
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z216450634 | Descriptor: | Helicase, N-cycloheptyl-N-methylmethanesulfonamide, 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 (1.98 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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7MAX
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8TPI
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide, Non-structural protein 7 | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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7GK6
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-fb82b63d-1 (Mpro-P0800) | Descriptor: | (1R)-7-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7L6R
| Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA2m)pUpUpApApA (Cap-1), S-Adenosyl-L-homocysteine (SAH) and Manganese (Mn). | Descriptor: | 2'-O-methyltransferase, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Brunzelle, J.S, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-12-23 | Release date: | 2021-01-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Mn 2+ coordinates Cap-0-RNA to align substrates for efficient 2'- O -methyl transfer by SARS-CoV-2 nsp16. Sci.Signal., 14, 2021
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9EPM
| Mpro from SARS-CoV-2 with 4A mutation | Descriptor: | Non-structural protein 11 | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | Deposit date: | 2024-03-19 | Release date: | 2024-04-17 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy. Int.J.Biol.Macromol., 267, 2024
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8BGA
| Structure of Mpro in complex with FGA146 | Descriptor: | 3C-like proteinase nsp5, 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Medrano, F.J, Romero, A. | Deposit date: | 2022-10-27 | Release date: | 2023-11-08 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.982 Å) | Cite: | Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2. Commun Chem, 7, 2024
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7GLE
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5cd9ea36-13 (Mpro-P1889) | Descriptor: | (4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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