8C14
 
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid, 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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1D
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, 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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.115 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.233 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C15
 | | Aurora A kinase in complex with TPX2-inhibitor 3 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid, 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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1I
 | | Aurora A kinase in complex with TPX2-inhibitor 10 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1F
 | | Aurora A kinase in complex with TPX2-inhibitor 6 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ADENOSINE-5'-DIPHOSPHATE, ... | | 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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.924 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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6FVF
 | | The Structure of CK2alpha with CCh503 bound | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate | | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | | Deposit date: | 2018-03-02 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.
Sci Rep, 9, 2019
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6FNY
 | | CRYSTAL STRUCTURE OF A CHOLINE SULFATASE FROM SINORHIZOBIUM MELLILOTI | | Descriptor: | CALCIUM ION, Choline-sulfatase | | Authors: | Valkov, E, Van Loo, B, Hollfelder, F, Hyvonen, M. | | Deposit date: | 2018-02-05 | | Release date: | 2018-02-28 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural and Mechanistic Analysis of the Choline Sulfatase from Sinorhizobium melliloti: A Class I Sulfatase Specific for an Alkyl Sulfate Ester.
J. Mol. Biol., 430, 2018
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6TT2
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8B9P
 | | ACE2 in complex with bicyclic peptide inhibitor | | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-GLY-ARG-GLN-PHE-CYS-HIS-THR-LEU-MET-PRO-ARG-HIS-LEU-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | | Deposit date: | 2022-10-06 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2.
J.Med.Chem., 66, 2023
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8BN1
 | | The structures of Ace2 in complex with bicyclic peptide inhibitor | | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-4PH-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2, ... | | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | | Deposit date: | 2022-11-11 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2.
J.Med.Chem., 66, 2023
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6TSE
 | | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | Descriptor: | 1-methylindole-2,3-dione, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2019-12-20 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
To Be Published
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5AFG
 | | Structure of the Stapled Peptide Bound to Mdm2 | | Descriptor: | 1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE, E3 UBIQUITIN-PROTEIN LIGASE MDM2, STAPLED PEPTIDE | | Authors: | Lau, Y.H, Wu, Y, Rossmann, M, de Andrade, P, Tan, Y.S, McKenzie, G.J, Venkitaraman, A.R, Hyvonen, M, Spring, D.R. | | Deposit date: | 2015-01-22 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Double Strain-Promoted Macrocyclization for the Rapid Selection of Cell-Active Stapled Peptides.
Angew.Chem.Int.Ed.Engl., 54, 2015
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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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5J4H
 | | Structure of humanised RadA-mutant humRadA22F in complex with indole-6-carboxylic acid | | Descriptor: | 1H-indole-6-carboxylic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-01 | | Release date: | 2016-10-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.374 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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5JED
 | | Apo-structure of humanised RadA-mutant humRadA28 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-18 | | Release date: | 2016-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.332 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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6H22
 | | Crystal structure of Mdm2 bound to a stapled peptide | | Descriptor: | 12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium, E3 ubiquitin-protein ligase Mdm2, Stapled peptide | | Authors: | Wang, X, Sharma, K, Spring, D.R, Hyvonen, M. | | Deposit date: | 2018-07-12 | | Release date: | 2019-07-31 | | Last modified: | 2019-09-11 | | Method: | X-RAY DIFFRACTION (2.006 Å) | | Cite: | Water-soluble, stable and azide-reactive strained dialkynes for biocompatible double strain-promoted click chemistry.
Org.Biomol.Chem., 17, 2019
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5KDD
 | | Apo-structure of humanised RadA-mutant humRadA22 | | Descriptor: | DNA repair and recombination protein RadA, SULFATE ION | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-06-08 | | Release date: | 2016-10-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.99 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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5J4L
 | | Apo-structure of humanised RadA-mutant humRadA22F | | Descriptor: | CHLORIDE ION, DNA repair and recombination protein RadA | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-01 | | Release date: | 2016-10-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.13 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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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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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: | 2024-03-06 | | 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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8C1M
 | | Aurora A kinase in complex with TPX2-inhibitor 2 | | Descriptor: | 3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | 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 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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