5RH2
 
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129289650 (Mpro-x2646) | | 分子名称: | 2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | 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. | | 登録日 | 2020-05-15 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.827 Å) | | 主引用文献 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
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5RJL
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024662 | | 分子名称: | (4-bromo-2-methoxyphenyl)methanol, PH-interacting protein | | 著者 | 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. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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5RJZ
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z755044716 | | 分子名称: | N-ethyl-1H-1,2,3-triazole-4-carboxamide, PH-interacting protein | | 著者 | 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. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.275 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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5RK2
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z54633859 | | 分子名称: | 2-[methyl(pyridin-2-yl)amino]ethan-1-ol, PH-interacting protein | | 著者 | 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. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.235 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKF
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1674937530 | | 分子名称: | 2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol, PH-interacting protein | | 著者 | 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. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.264 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKV
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z56877838 | | 分子名称: | 2-(4-ethoxyphenyl)ethanoic acid, PH-interacting protein | | 著者 | 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. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.277 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKK
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z275181224 | | 分子名称: | N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide, PH-interacting protein | | 著者 | 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. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
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) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | 著者 | 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. | | 登録日 | 2020-08-05 | | 公開日 | 2020-12-02 | | 最終更新日 | 2021-07-07 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
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5RL7
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364321922 | | 分子名称: | 5-(acetylamino)-2-fluorobenzoic acid, Helicase, PHOSPHATE ION, ... | | 著者 | 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. | | 登録日 | 2020-09-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RLN
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364328788 | | 分子名称: | 3-(acetylamino)-4-fluorobenzoic acid, Helicase, PHOSPHATE ION, ... | | 著者 | 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. | | 登録日 | 2020-09-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.147 Å) | | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RLL
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z425387594 | | 分子名称: | 1-(2-ethoxyphenyl)piperazine, Helicase, PHOSPHATE ION, ... | | 著者 | 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. | | 登録日 | 2020-09-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RM5
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z373768900 | | 分子名称: | Helicase, N-(1-ethyl-1H-pyrazol-4-yl)cyclobutanecarboxamide, PHOSPHATE ION, ... | | 著者 | 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. | | 登録日 | 2020-09-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | 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 | | 分子名称: | Helicase, N-(propan-2-yl)-1H-benzimidazol-2-amine, PHOSPHATE ION, ... | | 著者 | 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. | | 登録日 | 2020-09-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RMI
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53860899 | | 分子名称: | Helicase, PHOSPHATE ION, ZINC ION, ... | | 著者 | 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. | | 登録日 | 2020-09-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.116 Å) | | 主引用文献 | 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 | | 分子名称: | Helicase, PHOSPHATE ION, ZINC ION, ... | | 著者 | 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. | | 登録日 | 2020-09-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.143 Å) | | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5POY
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N11029a | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, N-[2-(phenylamino)ethyl]acetamide, ... | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-07 | | 公開日 | 2017-03-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.758 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5Q1M
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000740a | | 分子名称: | DNA cross-link repair 1A protein, MALONATE ION, NICKEL (II) ION, ... | | 著者 | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | 登録日 | 2017-05-15 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5PPD
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 13) | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-07 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5Q23
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000543a | | 分子名称: | (phenylmethyl) 4-oxidanylpiperidine-1-carboxylate, DNA cross-link repair 1A protein, MALONATE ION, ... | | 著者 | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | 登録日 | 2017-05-15 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5Q2L
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 13) | | 分子名称: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | 著者 | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | 登録日 | 2017-05-25 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5PPJ
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 20) | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-07 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5Q33
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 31) | | 分子名称: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | 著者 | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | 登録日 | 2017-05-25 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5Q3K
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 48) | | 分子名称: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | 著者 | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | 登録日 | 2017-05-25 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5PPS
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 29) | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-07 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5Q3Z
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 63) | | 分子名称: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | 著者 | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | 登録日 | 2017-05-25 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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