5OTO
 
 | | The crystal structure of CK2alpha in complex with compound 30 | | Descriptor: | 2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)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: | 2017-08-22 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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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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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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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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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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5OS7
 | | The crystal structure of CK2alpha in complex with compound 4 | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, 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: | 2017-08-17 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5OUM
 | | The crystal structure of CK2alpha in complex with compound 21 | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-08-24 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5ORH
 | | The crystal structure of CK2alpha in complex with compound 2 | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-4-(2-methylphenyl)phenyl]methanamine | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-08-16 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5OUE
 | | The crystal structure of CK2alpha in complex with compound 20 | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium, 3-methyl-5-oxidanyl-benzoic 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: | 2017-08-23 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5ORJ
 | | The crystal structure of CK2alpha in complex with compound 3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, INOSITOL HEXAKISPHOSPHATE, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-08-16 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5OTP
 | | The crystal structure of CK2alpha in complex with an analogue of compound 22 | | Descriptor: | 2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)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: | 2017-08-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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8CIB
 | | Structural and functional analysis of the Pseudomonas aeruginosa PA1677 protein | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Cysteine hydrolase, ... | | Authors: | Sonnleitner, E, Brear, P, Luisi, B.F, Blasi, U. | | Deposit date: | 2023-02-09 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Catabolite repression control protein antagonist, a novel player in Pseudomonas aeruginosa carbon catabolite repression control.
Front Microbiol, 14, 2023
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7OO1
 | | Structure, function and characterization of a second pyruvate kinase isozyme in Pseudomonas aeruginosa. | | Descriptor: | Pyruvate kinase | | Authors: | Abdelhamid, Y, Wang, M, Parkhill, S, Brear, P, Welch, M. | | Deposit date: | 2021-05-26 | | Release date: | 2021-11-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Structure, Function and Regulation of a Second Pyruvate Kinase Isozyme in Pseudomonas aeruginosa
Front Microbiol, 12, 2021
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6QXL
 | | Crystal Structure of Pyruvate Kinase II (PykA) from Pseudomonas aeruginosa in complex with sodium malonate, magnesium and glucose-6-phosphate | | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Abdelhamid, Y, Brear, P, Welch, M. | | Deposit date: | 2019-03-07 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Evolutionary plasticity in the allosteric regulator-binding site of pyruvate kinase isoform PykA fromPseudomonas aeruginosa.
J.Biol.Chem., 294, 2019
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6Q43
 | | Atomic resolution crystal structure of an ABA collagen heterotrimer | | Descriptor: | GLYCEROL, Leading Chain of the ABA collagen heterotrimer, Middle Chain of the ABA collagen heterotrimer, ... | | Authors: | Jalan, A.A, Hartgerink, J.D, Brear, P, Leitinger, B, Farndale, R.W. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Atomic resolution crystal structure of an AAB collagen heterotrimer
Nat.Chem.Biol., 2019
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6Q3P
 | | Atomic resolution crystal structure of an AAB collagen heterotrimer | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Leading Chain of the AAB Collagen Heterotrimer, ... | | Authors: | Jalan, A.A, Hartgerink, J.D, Brear, P, Leitinger, B, Farndale, R.W. | | Deposit date: | 2018-12-04 | | Release date: | 2019-12-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Atomic resolution crystal structure of an AAB collagen heterotrimer
Nat.Chem.Biol., 2019
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6Q41
 | | Atomic resolution crystal structure of a BAA collagen heterotrimer | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Leading chain of the BAA collagen heterotrimer, ... | | Authors: | Jalan, A.A, Hartgerink, J.D, Brear, P, Leitinger, B, Farndale, R.W. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Atomic resolution crystal structure of an AAB collagen heterotrimer
Nat.Chem.Biol., 2019
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6Y6O
 | | Structure of mature activin A with small molecule 42 | | Descriptor: | (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | | Authors: | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | | Deposit date: | 2020-02-26 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | 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 | | Descriptor: | (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | | Authors: | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | | Deposit date: | 2020-02-26 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | 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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7QE2
 | | Crystal structure of D-glucuronic acid bound to SN243 | | Descriptor: | ACETATE ION, SN243, SULFATE ION, ... | | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | | Deposit date: | 2021-12-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase.
Nat.Chem.Biol., 18, 2022
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7QG4
 | | Apo crystal structure of a mutant of SN243 (D415N) | | Descriptor: | SN243, SULFATE ION, ZINC ION | | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | | Deposit date: | 2021-12-07 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase.
Nat.Chem.Biol., 18, 2022
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7QEF
 | | Crystal structure of para-nitrophenyl-Beta-D-glucuronide bound to a mutant of SN243 (D415A) | | Descriptor: | 4-nitrophenyl beta-D-glucopyranosiduronic acid, ACETATE ION, SN243, ... | | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | | Deposit date: | 2021-12-02 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase.
Nat.Chem.Biol., 18, 2022
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7QEA
 | | Crystal structure of fluorescein-di-Beta-D-glucuronide bound to a mutant of SN243 (D415A) | | Descriptor: | (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid, ACETATE ION, SN243, ... | | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | | Deposit date: | 2021-12-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase.
Nat.Chem.Biol., 18, 2022
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7QE1
 | | Crystal structure of apo SN243 | | Descriptor: | SN243, ZINC ION | | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | | Deposit date: | 2021-12-01 | | Release date: | 2022-10-12 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase.
Nat.Chem.Biol., 18, 2022
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7QEE
 | | SN243 mutant D415N bound to para-nitrophenyl-Beta-D-glucuronide | | Descriptor: | 4-nitrophenyl beta-D-glucopyranosiduronic acid, SN243, SULFATE ION, ... | | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | | Deposit date: | 2021-12-02 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.374 Å) | | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase.
Nat.Chem.Biol., 18, 2022
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