8C1G
 
 | | Aurora A kinase in complex with TPX2-inhibitor 7 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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8C1K
 | | Aurora A kinase in complex with TPX2-inhibitor CAM2602 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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8C1H
 | | Aurora A kinase in complex with TPX2-inhibitor 8 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.233 Å) | | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
To Be Published
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7ZWG
 | | The Crystal structure of RO4493940 bound to CK2alpha | | Descriptor: | (5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors.
Nat.Chem.Biol., 20, 2024
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7ZWE
 | | The Crystal structure of GW8695 bound to CK2alpha | | Descriptor: | 7-(1~{H}-indol-2-yl)-5-methyl-~{N}-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine, Casein kinase II subunit alpha | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors.
Nat.Chem.Biol., 20, 2024
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5SCJ
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 106 | | Descriptor: | (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.354 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCC
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 57 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.885 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCI
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 105 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.155 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCG
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 101 | | Descriptor: | (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SC8
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 17 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCD
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 58 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.041 Å) | | Cite: | 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 | | Descriptor: | 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.717 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.685 Å) | | Cite: | 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 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.147 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.918 Å) | | Cite: | 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 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2022-01-20 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.944 Å) | | Cite: | 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 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.185 Å) | | Cite: | 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 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, ALIZARIN RED, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.134 Å) | | Cite: | 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 | | Descriptor: | (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, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.089 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5FOS
 | | HUMANISED MONOMERIC RADA IN COMPLEX WITH OLIGOMERISATION PEPTIDE | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, GLYCEROL, PHOSPHATE ION | | Authors: | Sharpe, T, Moschetti, T, Fischer, G, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | Deposit date: | 2015-11-26 | | Release date: | 2016-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5F91
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide) | | Descriptor: | CHLORIDE ION, FORMIC ACID, Fumarate hydratase class II, ... | | Authors: | Kasbekar, M, Fischer, G, Mott, B.T, Yasgar, A, Hyvonen, M, Boshoff, H.I, Abell, C, Barry, C.E, Thomas, C.J. | | Deposit date: | 2015-12-09 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5FPK
 | | MONOMERIC RADA IN COMPLEX WITH FATA TETRAPEPTIDE | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHTG PEPTIDE, PHOSPHATE ION | | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | Deposit date: | 2015-12-01 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.343 Å) | | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction.
FEBS Lett., 590, 2016
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5FOT
 | | HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTU TETRAPEPTIDE | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHTU PEPTIDE, PHOSPHATE ION | | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | Deposit date: | 2015-11-26 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.189 Å) | | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction.
FEBS Lett., 590, 2016
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5FOX
 | | HUMANISED MONOMERIC RADA IN COMPLEX WITH FHAA TETRAPEPTIDE | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHAA PEPTIDE, GLYCEROL, ... | | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | Deposit date: | 2015-11-26 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction.
FEBS Lett., 590, 2016
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