8PLA
 
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 11. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-[(4-methylphenyl)methyl]-2-thiophen-2-yl-ethanamide | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLL
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 22. | | Descriptor: | 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLN
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 24. | | Descriptor: | 6,7,8,9-tetrahydro-5~{H}-carbazole-1-carbonitrile, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLV
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 32. | | Descriptor: | 1-(diphenylmethyl)azetidin-3-ol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLW
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 33. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, methyl 4-(4-fluorophenyl)piperazine-1-carboxylate | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLB
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 12. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-ethyl-4-[(methylsulfonyl)amino]benzamide, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLO
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 25. | | Descriptor: | 2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLC
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 13. | | Descriptor: | (1~{R})-1-(4-ethoxyphenyl)ethanamine, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLR
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 28. | | Descriptor: | (2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLP
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 26. | | Descriptor: | (3R)-1-methylpiperidin-3-yl furan-2-carboxylate, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
5R82
 | | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z219104216 | | Descriptor: | 3C-like proteinase, 6-(ethylamino)pyridine-3-carbonitrile, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
|
|
5R84
 | | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168 | | Descriptor: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
|
|
5R80
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z18197050 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, methyl 4-sulfamoylbenzoate | | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
|
|
5R7Z
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide | | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
|
|
7GH9
 | | 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 BEN-DND-362d364a-10 (Mpro-x2971) | | Descriptor: | 2-[(2S)-2-{2-[(methanesulfonyl)amino]ethyl}piperidin-1-yl]-N-(pyridin-3-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 (1.57 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GHG
 | | 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 DAV-CRI-3edb475e-4 (Mpro-x3324) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide | | 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 (1.45 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GD7
 | | 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 ADA-UNI-f8e79267-2 (Mpro-x10889) | | Descriptor: | (2R)-4-[(methanesulfonyl)amino]-2-phenyl-N-(pyridin-3-yl)butanamide, 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 (1.509 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GHH
 | | 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 TOB-UNK-c2aba166-1 (Mpro-x3325) | | Descriptor: | 1-[4-(prop-2-yn-1-yl)piperazin-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 (1.56 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GDH
 | | 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 LOR-NEU-c8f11034-6 (Mpro-x11001) | | Descriptor: | (3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide, 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 (1.891 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GB2
 | | 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 MED-COV-4280ac29-25 (Mpro-x10155) | | Descriptor: | 1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-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 (1.5 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GDN
 | | 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 EDJ-MED-0e996074-1 (Mpro-x11159) | | Descriptor: | (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-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 (1.351 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GBI
 | | 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 JAG-UCB-a3ef7265-3 (Mpro-x10338) | | Descriptor: | (3S)-5-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-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 (1.291 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GDY
 | | 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 LOR-NOR-30067bb9-6 (Mpro-x11258) | | Descriptor: | (3S)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2H-indol-2-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 (1.611 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GBZ
 | | 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-590ac91e-11 (Mpro-x10474) | | Descriptor: | (3S)-3,4-dimethyl-N-(4-methylpyridin-3-yl)pentanamide, 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 (1.529 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GE4
 | | 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 TRY-UNI-714a760b-19 (Mpro-x11318) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-amino-4-methylpyridin-3-yl)-2-(3-cyanophenyl)acetamide | | 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 (1.302 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
