5DOS
 
 | | Aurora A Kinase in Complex with AA35 and ATP in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-11 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5DRD
 | | Aurora A Kinase in Complex with ATP in Space Group P6122 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, MAGNESIUM ION | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5DT3
 | | Aurora A Kinase in Complex with ATP in Space Group P6122 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-17 | | Release date: | 2016-07-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5OBR
 | | Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621 | | Descriptor: | 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, ... | | Authors: | Rossmann, M, Janecek, M, Hyvonen, M. | | Deposit date: | 2017-06-29 | | Release date: | 2017-08-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Chem. Commun. (Camb.), 53, 2017
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5OBJ
 | | Aurora A kinase in complex with 2-(3-fluorophenyl)quinoline-4-carboxylic acid and ATP | | Descriptor: | 2-(3-fluorophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Rossmann, M, Janecek, M, Hyvonen, M. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Chem. Commun. (Camb.), 53, 2017
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7ZY8
 | | Crystal structure of compound 2 bound to CK2alpha | | Descriptor: | 3-[3,5-bis(chloranyl)phenyl]propan-1-amine, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | | Deposit date: | 2022-05-24 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | 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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8AEC
 | | Structure of Compound 17 bound to CK2alpha | | Descriptor: | 2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, De Fusco, C, Atkinson, E, Iegre, I, Francis, N, Venkitaraman, A, Spring, D, Hyvonen, M. | | Deposit date: | 2022-07-12 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.09 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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8AEK
 | | Structure of Compound 14 bound to CK2alpha | | Descriptor: | 2-[5-(trifluoromethyl)-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: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 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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7ZY5
 | | Crystal structure of compound 2 bound to CK2alpha | | Descriptor: | 1-NAPHTHOL, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | | Deposit date: | 2022-05-23 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.82 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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8R1E
 | | crystal structure of acyl-CoA dehydrogenase FadE2 mutant (PA0508 M130G E296A Q303A) from Pseudomonas aeruginosa | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Probable acyl-CoA dehydrogenase, ... | | Authors: | Wang, M, Brear, P, Welch, M. | | Deposit date: | 2023-11-01 | | Release date: | 2025-02-19 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Pseudomonas aeruginosa acyl-CoA dehydrogenases and structure-guided inversion of their substrate specificity.
Nat Commun, 16, 2025
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8R3N
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8BR9
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8C3N
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7QUX
 | | Crystal structure of P7C8 bound to CK2alpha | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMIC ACID, Casein kinase II subunit alpha, ... | | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2022-01-19 | | Release date: | 2022-12-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface.
Chem.Commun.(Camb.), 58, 2022
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6Q4Q
 | | The Crystal structure of CK2a bound to P2-C4 | | Descriptor: | 3,5-bis(1-methyl-1,2,3-triazol-4-yl)benzoic acid, ACETATE ION, BENZOIC ACID, ... | | Authors: | Brear, P, Iegre, J, Baker, D, Tan, Y, Sore, H, Donovan, D, Spring, D, Chandra, V, Hyvonen, M. | | Deposit date: | 2018-12-06 | | Release date: | 2019-04-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Efficient development of stable and highly functionalised peptides targeting the CK2 alpha /CK2 beta protein-protein interaction.
Chem Sci, 10, 2019
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6Q38
 | | The Crystal structure of CK2a bound to P1-C4 | | Descriptor: | 3,5-bis(1-methyl-1,2,3-triazol-4-yl)benzoic acid, BENZOIC ACID, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, Iegre, J, Baker, D, Tan, Y, Sore, H, Donovan, D, Spring, D, Chandra, V, Hyvonen, M. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Efficient development of stable and highly functionalised peptides targeting the CK2 alpha /CK2 beta protein-protein interaction.
Chem Sci, 10, 2019
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6YZH
 | | Crystal structure of P8C9 bound to CK2alpha | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2020-05-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface.
Chem.Commun.(Camb.), 58, 2022
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6Z19
 | | Crystal structure of P8C9 bound to CK2alpha | | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2020-05-13 | | Release date: | 2021-05-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface.
Chem.Commun.(Camb.), 58, 2022
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4E67
 | | The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with hydrocinnamoyl-derivatized PLHSpTA peptide | | Descriptor: | Serine/threonine-protein kinase PLK1, hydrocinnamoyl-derivatized PLHSpTA peptide | | Authors: | Sledz, P, Hyvonen, M, Tan, Y.S, Lang, S, Spring, D, Abell, C, Best, R.B. | | Deposit date: | 2012-03-15 | | Release date: | 2012-10-10 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Using ligand-mapping simulations to design a ligand selectively targeting a cryptic surface pocket of polo-like kinase 1.
Angew.Chem.Int.Ed.Engl., 51, 2012
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8Q1R
 | | mouse Keap1 in complex with stapled peptide | | Descriptor: | Kelch-like ECH-associated protein 1, SODIUM ION, SULFATE ION, ... | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Chem Sci, 14, 2023
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8Q1Q
 | | mouse Keap1 in complex with stapled peptide | | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION, Stapled peptide, ... | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.378 Å) | | Cite: | A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Chem Sci, 14, 2023
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6EHK
 | | The crystal structure of CK2alpha in complex with CAM4712 and compound 37 | | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine, 2-hydroxy-5-methylbenzoic acid, ACETATE ION, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-09-13 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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6EHU
 | | The crystal structure of CK2alpha in complex with compound 32 | | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-09-15 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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6EII
 | | The crystal structure of CK2alpha in complex with compound 18 | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-09-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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6GIH
 | | Crystal Structure of CK2alpha with CAM187 bound | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine | | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2018-05-11 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Bioorg. Med. Chem., 26, 2018
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