5RH1
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643) | Descriptor: | 2-(5-chlorothiophen-2-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 (1.96 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: | 2021-07-07 | 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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5RLF
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z235341991 | Descriptor: | Helicase, N-(2-methoxy-5-methylphenyl)glycinamide, 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 (2.235 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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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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5RLU
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z744754722 | Descriptor: | 2-(thiophen-2-yl)-1H-imidazole, 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 (2.347 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RME
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434 | Descriptor: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, 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 (2.23 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5R4H
| PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000287a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF, ... | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2020-02-24 | Release date: | 2020-04-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | PanDDA analysis group deposition To Be Published
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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
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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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5RL1
| 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-adc59df6-27 (Mpro-x3113) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)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 (1.65 Å) | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
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5RLG
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19739650 | Descriptor: | (2S)-2-(4-cyanophenoxy)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: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RLR
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z822382694 | Descriptor: | (1R)-2-(methylsulfonyl)-1-phenylethan-1-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: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RM4
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1639162606 | Descriptor: | 2-fluoro-N,3-dimethylbenzene-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: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RMJ
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z68299550 | Descriptor: | 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, 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 (2.1 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RLO
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1454310449 | Descriptor: | Helicase, N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-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 (2.097 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RM6
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z396380540 | 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 (2.128 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5R4X
| XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13413a | Descriptor: | 1,2-ETHANEDIOL, 4-acetyl-N-ethylpiperazine-1-carboxamide, ATPase family AAA domain-containing protein 2, ... | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Zhang, R, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2020-02-28 | Release date: | 2020-05-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | XChem fragment screen To Be Published
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5RGV
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622066 (Mpro-x2563) | Descriptor: | 2-(isoquinolin-4-yl)-N-phenylacetamide, 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 (1.82 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RLC
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z56923284 | Descriptor: | 4-amino-N-phenylbenzene-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: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RH8
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621965 (Mpro-x2764) | Descriptor: | 2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide, 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 (1.81 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RL5
| 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-adc59df6-30 (Mpro-x3359) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-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 (1.58 Å) | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
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5R4Y
| XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13612a | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Zhang, R, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2020-02-28 | Release date: | 2020-05-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | XChem fragment screen To Be Published
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5RLH
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434778 | Descriptor: | 2-(trifluoromethoxy)benzoic 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 (2.379 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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