6GMD
 
 | | The crystal structure of CK2alpha in complex with compound 3 | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2018-05-25 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Bioorg. Med. Chem., 26, 2018
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8AE7
 | | The strucuture of Compound 15 bound to CK2alpha | | Descriptor: | 2-[5,6-bis(bromanyl)-1H-indazol-3-yl]ethanenitrile, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Brear, P, De Fusco, C, Atkinson, E, Frances, N, Iegre, J, Venkitaraman, A, Hyvonen, M, Spring, D. | | Deposit date: | 2022-07-12 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
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8AEM
 | | Structure of Compound 13 bound to CK2alpha | | Descriptor: | 2-(5-chloranyl-1H-indol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M. | | Deposit date: | 2022-07-13 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
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5NXQ
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7ZYO
 | | Compound 9 Bound to CK2alpha | | Descriptor: | 5-bromanyl-6-chloranyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-05-25 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
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7ZYD
 | | Structure of Compound 6 Bound to CK2alpha | | Descriptor: | 5-bromanyl-6-chloranyl-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-05-24 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.404 Å) | | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
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5OAS
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7ZYR
 | | Compound 20 Bound to CK2alpha | | Descriptor: | 5-bromanyl-6-chloranyl-3-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-05-25 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
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5MMF
 | | Crystal Structure of CK2alpha with Compound 7 bound | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2016-12-09 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MO7
 | | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | | Descriptor: | 3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide, Casein kinase II subunit alpha, PHOSPHATE ION | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MOV
 | | Crystal structure of Ck2alpha with ZT0633 bound | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MOW
 | | Crystal Structure of CK2alpha with ZT0432 bound | | Descriptor: | 5-bromopyridine-2,3-diamine, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MOD
 | | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | | Descriptor: | (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MOE
 | | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MO6
 | | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | | Descriptor: | 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.825 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MO5
 | | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MOH
 | | Crystal structure of CK2alpha with ZT0583 bound. | | Descriptor: | 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MP8
 | | Crystal Structure of CK2alpha with ZT0432 bound | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-16 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MOT
 | | Crystal structure of CK2alpha with ZT0627 bound | | Descriptor: | 4-HYDROXYBENZAMIDE, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MPJ
 | | 1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-16 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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8PU5
 | | Crystal structure of the Acyl-CoA dehydrogenase FadE1(PA0506) E441A from Pseudomonas aeruginosa complexed with C16CoA | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NITRATE ION, ... | | Authors: | Wang, M, Brear, P, Welch, M. | | Deposit date: | 2023-07-16 | | Release date: | 2025-02-12 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity.
Nat Commun, 16, 2025
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8PNG
 | | Crystal structure of the apo acyl-CoA dehydrogenase FadE2 (PA0508) from Pseudomonas aeruginosa | | Descriptor: | DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Wang, M, Brear, P, Welch, M. | | Deposit date: | 2023-06-30 | | Release date: | 2025-01-15 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity.
Nat Commun, 16, 2025
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8PNS
 | | Crystal structure of the acyl-CoA dehydrogenase PA0506 (FadE1) from Pseudomonas aeruginosa | | Descriptor: | Acyl-CoA dehydrogenase, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Wang, M, Brear, P, Welch, M. | | Deposit date: | 2023-06-30 | | Release date: | 2025-01-15 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity.
Nat Commun, 16, 2025
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5MMR
 | | Crystal Structure of CK2alpha with N-((2-chloro-[1,1'-biphenyl]-4-yl)methyl)butane-1,4-diamine bound | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-12 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MO8
 | | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | | Descriptor: | 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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