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6EII
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BU of 6eii by Molmil
The crystal structure of CK2alpha in complex with compound 18
分子名称: (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium, ACETATE ION, Casein kinase II subunit alpha, ...
著者Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
登録日2017-09-19
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.935 Å)
主引用文献Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
6EHK
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BU of 6ehk by Molmil
The crystal structure of CK2alpha in complex with CAM4712 and compound 37
分子名称: 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine, 2-hydroxy-5-methylbenzoic acid, ACETATE ION, ...
著者Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
登録日2017-09-13
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
6EHU
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BU of 6ehu by Molmil
The crystal structure of CK2alpha in complex with compound 32
分子名称: 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
登録日2017-09-15
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5MMF
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BU of 5mmf by Molmil
Crystal Structure of CK2alpha with Compound 7 bound
分子名称: (3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium, ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2016-12-09
公開日2017-05-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
5MO7
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BU of 5mo7 by Molmil
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
分子名称: 3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide, Casein kinase II subunit alpha, PHOSPHATE ION
著者Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D.
登録日2016-12-13
公開日2017-05-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
5MOV
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BU of 5mov by Molmil
Crystal structure of Ck2alpha with ZT0633 bound
分子名称: 4'-HYDROXYCINNAMIC ACID, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D.
登録日2016-12-14
公開日2017-05-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
5MOW
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BU of 5mow by Molmil
Crystal Structure of CK2alpha with ZT0432 bound
分子名称: 5-bromopyridine-2,3-diamine, ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D.
登録日2016-12-14
公開日2017-05-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
5MOD
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BU of 5mod by Molmil
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
分子名称: (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine, ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D.
登録日2016-12-14
公開日2017-05-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
5MOE
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BU of 5moe by Molmil
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
分子名称: ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ...
著者Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D.
登録日2016-12-14
公開日2017-05-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
5OBR
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BU of 5obr by Molmil
Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621
分子名称: 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A, ...
著者Rossmann, M, Janecek, M, Hyvonen, M.
登録日2017-06-29
公開日2017-08-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Chem. Commun. (Camb.), 53, 2017
5OBJ
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BU of 5obj by Molmil
Aurora A kinase in complex with 2-(3-fluorophenyl)quinoline-4-carboxylic acid and ATP
分子名称: 2-(3-fluorophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ...
著者Rossmann, M, Janecek, M, Hyvonen, M.
登録日2017-06-28
公開日2017-08-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.901 Å)
主引用文献Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Chem. Commun. (Camb.), 53, 2017
8PU5
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BU of 8pu5 by Molmil
Crystal structure of the Acyl-CoA dehydrogenase FadE1(PA0506) E441A from Pseudomonas aeruginosa complexed with C16CoA
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NITRATE ION, ...
著者Wang, M, Brear, P, Welch, M.
登録日2023-07-16
公開日2025-02-12
最終更新日2025-05-21
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity.
Nat Commun, 16, 2025
8PNG
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BU of 8png by Molmil
Crystal structure of the apo acyl-CoA dehydrogenase FadE2 (PA0508) from Pseudomonas aeruginosa
分子名称: DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Wang, M, Brear, P, Welch, M.
登録日2023-06-30
公開日2025-01-15
最終更新日2025-05-21
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity.
Nat Commun, 16, 2025
8PNS
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BU of 8pns by Molmil
Crystal structure of the acyl-CoA dehydrogenase PA0506 (FadE1) from Pseudomonas aeruginosa
分子名称: Acyl-CoA dehydrogenase, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Wang, M, Brear, P, Welch, M.
登録日2023-06-30
公開日2025-01-15
最終更新日2025-05-21
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity.
Nat Commun, 16, 2025
8R1E
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BU of 8r1e by Molmil
crystal structure of acyl-CoA dehydrogenase FadE2 mutant (PA0508 M130G E296A Q303A) from Pseudomonas aeruginosa
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Probable acyl-CoA dehydrogenase, ...
著者Wang, M, Brear, P, Welch, M.
登録日2023-11-01
公開日2025-02-19
最終更新日2025-05-21
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity.
Nat Commun, 16, 2025
8R3N
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BU of 8r3n by Molmil
Crystal structure of PfpI, Pseudomonas aeruginosa PAO1
分子名称: Protease PfpI
著者Grimm, L, Wijaya, A.J.
登録日2023-11-10
公開日2025-03-19
最終更新日2025-04-09
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Pseudomonas aeruginosa PfpI is a methylglyoxalase.
J.Biol.Chem., 301, 2025
7ZY0
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BU of 7zy0 by Molmil
Crystal structure of compound 7 bound to CK2alpha
分子名称: 2-(5-bromanyl-1~{H}-indol-3-yl)ethanenitrile, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha
著者Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D.
登録日2022-05-23
公開日2022-10-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
7ZY2
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BU of 7zy2 by Molmil
Crystal structure of compound 7 bound to CK2alpha
分子名称: 5-bromanyl-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D.
登録日2022-05-23
公開日2022-10-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
8AEK
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BU of 8aek by Molmil
Structure of Compound 14 bound to CK2alpha
分子名称: 2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M.
登録日2022-07-13
公開日2022-10-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
7ZY8
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BU of 7zy8 by Molmil
Crystal structure of compound 2 bound to CK2alpha
分子名称: 3-[3,5-bis(chloranyl)phenyl]propan-1-amine, ACETATE ION, Casein kinase II subunit alpha, ...
著者Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D.
登録日2022-05-24
公開日2022-10-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
7ZY5
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BU of 7zy5 by Molmil
Crystal structure of compound 2 bound to CK2alpha
分子名称: 1-NAPHTHOL, ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D.
登録日2022-05-23
公開日2022-10-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
8AEC
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BU of 8aec by Molmil
Structure of Compound 17 bound to CK2alpha
分子名称: 2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Brear, P, De Fusco, C, Atkinson, E, Iegre, I, Francis, N, Venkitaraman, A, Spring, D, Hyvonen, M.
登録日2022-07-12
公開日2022-10-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.09 Å)
主引用文献A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
8AE7
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BU of 8ae7 by Molmil
The strucuture of Compound 15 bound to CK2alpha
分子名称: 2-[5,6-bis(bromanyl)-1H-indazol-3-yl]ethanenitrile, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
著者Brear, P, De Fusco, C, Atkinson, E, Frances, N, Iegre, J, Venkitaraman, A, Hyvonen, M, Spring, D.
登録日2022-07-12
公開日2023-03-29
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
8AEM
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BU of 8aem by Molmil
Structure of Compound 13 bound to CK2alpha
分子名称: 2-(5-chloranyl-1H-indol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M.
登録日2022-07-13
公開日2023-03-29
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
6Y6Z
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BU of 6y6z by Molmil
Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 1
分子名称: GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
著者Newman, H, Bellini, D, Dowson, C.G.
登録日2020-02-27
公開日2020-06-24
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.7 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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件を2025-07-09に公開中

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