5RH7
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-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, 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 (1.71 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RL3
| 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-adc59df6-39 (Mpro-x3117) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-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: | 2021-07-07 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
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5RLJ
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1407673036 | Descriptor: | (2S)-2-phenylpropane-1-sulfonamide, 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: | 2022-09-07 | Method: | X-RAY DIFFRACTION (1.879 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RJW
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z256709556 | Descriptor: | 3-methylthiophene-2-carboxylic acid, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.514 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RM2
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1741964527 | Descriptor: | 1-(diphenylmethyl)azetidin-3-ol, 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: | 2022-09-07 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RKB
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z2004563941 | Descriptor: | (1S)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.279 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RKR
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1432018343 | Descriptor: | (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RMH
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1101755952 | 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: | 2022-09-07 | Method: | X-RAY DIFFRACTION (2.021 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RL8
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53825177 | Descriptor: | Helicase, N-(2-fluorophenyl)ethanesulfonamide, 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: | 2022-09-07 | 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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5RLQ
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285782452 | Descriptor: | Helicase, N-methyl-2-(methylsulfonyl)aniline, 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: | 2022-09-07 | Method: | X-RAY DIFFRACTION (2.225 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RM9
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434942 | 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: | 2022-09-07 | Method: | X-RAY DIFFRACTION (2.076 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RGW
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621910 (Mpro-x2569) | Descriptor: | 2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide, 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: | 2020-05-15 | Release date: | 2020-05-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RH9
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-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, 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 (1.91 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RJO
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00023827 | Descriptor: | 6-bromo-1,3-dihydro-2H-indol-2-one, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RK1
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1507502062 | Descriptor: | 6-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.271 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RKI
| PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 | Descriptor: | 4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | Deposit date: | 2020-06-02 | Release date: | 2020-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.268 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RL2
| 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-adc59df6-26 (Mpro-x3115) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-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: | 2021-07-07 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
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5RLI
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z45617795 | Descriptor: | Helicase, N-(2-phenylethyl)methanesulfonamide, 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: | 2022-09-07 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RLT
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53116498 | Descriptor: | 3-(2-methyl-1H-benzimidazol-1-yl)propanamide, 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: | 2022-09-07 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RMB
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434920 | 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: | 2022-09-07 | Method: | X-RAY DIFFRACTION (2.206 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5R8T
| PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries | Descriptor: | 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: | 2020-03-03 | Release date: | 2020-04-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease fragment screening To Be Published
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5R4T
| PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with SK-430 | Descriptor: | (5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ... | Authors: | Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R. | Deposit date: | 2020-02-27 | Release date: | 2020-07-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R4U
| PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with EN08775-43 | Descriptor: | (5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ... | Authors: | Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R. | Deposit date: | 2020-02-27 | Release date: | 2020-07-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R65
| PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with FMOPL000387a | Descriptor: | ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ZINC ION, ... | Authors: | Talon, R, Krojer, T, Diaz-Saez, L, Bradley, A.R, Aimon, A, Fairhead, M, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Huber, K.V.M, von Delft, F. | Deposit date: | 2020-02-28 | Release date: | 2020-04-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R66
| PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with FMOPL000198a | Descriptor: | ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, N-(2,3-dimethylphenyl)-2-(morpholin-4-yl)acetamide, ... | Authors: | Talon, R, Krojer, T, Diaz-Saez, L, Bradley, A.R, Aimon, A, Fairhead, M, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Huber, K.V.M, von Delft, F. | Deposit date: | 2020-02-28 | Release date: | 2020-04-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | PanDDA analysis group deposition To Be Published
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