5SCD
 
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 58 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (2.041 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCK
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 42 | | 分子名称: | 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (1.717 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SC9
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 29 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid, MAGNESIUM ION, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (1.685 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCA
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 36 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (1.918 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCE
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 55 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (2.147 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCF
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 99 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (2.185 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SDT
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 15 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2022-01-20 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (1.944 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCL
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 1 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, ALIZARIN RED, MAGNESIUM ION, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (2.134 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCB
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 28 | | 分子名称: | (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCH
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 100 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | | 著者 | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | 登録日 | 2021-12-01 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | X-RAY DIFFRACTION (2.089 Å) | | 主引用文献 | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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6GIH
 | | Crystal Structure of CK2alpha with CAM187 bound | | 分子名称: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine | | 著者 | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | 登録日 | 2018-05-11 | | 公開日 | 2018-05-23 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Bioorg. Med. Chem., 26, 2018
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6GMD
 | | The crystal structure of CK2alpha in complex with compound 3 | | 分子名称: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | | 著者 | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | 登録日 | 2018-05-25 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Bioorg. Med. Chem., 26, 2018
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6H22
 | | Crystal structure of Mdm2 bound to a stapled peptide | | 分子名称: | 12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium, E3 ubiquitin-protein ligase Mdm2, Stapled peptide | | 著者 | Wang, X, Sharma, K, Spring, D.R, Hyvonen, M. | | 登録日 | 2018-07-12 | | 公開日 | 2019-07-31 | | 最終更新日 | 2019-09-11 | | 実験手法 | X-RAY DIFFRACTION (2.006 Å) | | 主引用文献 | Water-soluble, stable and azide-reactive strained dialkynes for biocompatible double strain-promoted click chemistry.
Org.Biomol.Chem., 17, 2019
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6XTW
 | | HumRadA33F in complex with peptidic inhibitor 6 | | 分子名称: | DNA repair and recombination protein RadA, SULFATE ION, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | | 著者 | Fischer, G, Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | | 登録日 | 2020-01-16 | | 公開日 | 2021-01-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Cell Chem Biol, 28, 2021
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7QV8
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6TUU
 | | Leishmania infantum Rad51 surrogate LiRadA10 in complex with 5,6,7,8-tetrahydro-2-naphthoic acid | | 分子名称: | 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid, CHLORIDE ION, DNA repair and recombination protein RadA, ... | | 著者 | Pantelejevs, T, Hyvonen, M. | | 登録日 | 2020-01-08 | | 公開日 | 2021-01-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Development of dedicated crystallographic systems for structure-guided drug discovery
To Be Published
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6XUJ
 | | HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21212 | | 分子名称: | 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine, DNA repair and recombination protein RadA, PHOSPHATE ION | | 著者 | Marsh, M.E, Scott, D.E, Hyvonen, M. | | 登録日 | 2020-01-20 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Optimising crystallographic systems for structure-guided drug discovery
To be published
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6Y6O
 | | Structure of mature activin A with small molecule 42 | | 分子名称: | (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | | 著者 | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | | 登録日 | 2020-02-26 | | 公開日 | 2021-02-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
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6Y6N
 | | Structure of mature activin A with small molecule 2 | | 分子名称: | (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | | 著者 | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | | 登録日 | 2020-02-26 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
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5J4K
 | | Structure of humanised RadA-mutant humRadA22F in complex with 1-Indane-6-carboxylic acid | | 分子名称: | 2,3-dihydro-1H-indene-2-carboxylic acid, CALCIUM ION, DNA repair and recombination protein RadA, ... | | 著者 | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | 登録日 | 2016-04-01 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.346 Å) | | 主引用文献 | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5JEC
 | | Apo-structure of humanised RadA-mutant humRadA33F | | 分子名称: | CHLORIDE ION, DNA repair and recombination protein RadA, SULFATE ION | | 著者 | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | 登録日 | 2016-04-18 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5JED
 | | Apo-structure of humanised RadA-mutant humRadA28 | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | | 著者 | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | 登録日 | 2016-04-18 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.332 Å) | | 主引用文献 | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5J4H
 | | Structure of humanised RadA-mutant humRadA22F in complex with indole-6-carboxylic acid | | 分子名称: | 1H-indole-6-carboxylic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | 著者 | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | 登録日 | 2016-04-01 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.374 Å) | | 主引用文献 | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5J4L
 | | Apo-structure of humanised RadA-mutant humRadA22F | | 分子名称: | CHLORIDE ION, DNA repair and recombination protein RadA | | 著者 | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | 登録日 | 2016-04-01 | | 公開日 | 2016-10-19 | | 最終更新日 | 2023-03-29 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5FOS
 | | HUMANISED MONOMERIC RADA IN COMPLEX WITH OLIGOMERISATION PEPTIDE | | 分子名称: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, GLYCEROL, PHOSPHATE ION | | 著者 | Sharpe, T, Moschetti, T, Fischer, G, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | 登録日 | 2015-11-26 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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