7ZY2
 
 | | Crystal structure of compound 7 bound to CK2alpha | | Descriptor: | 5-bromanyl-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | 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 (1.51 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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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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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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8BFW
 | | 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-HIS-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: | 2022-10-27 | | Release date: | 2023-10-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.33 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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4B2L
 | | Humanised monomeric RadA in complex with L-methylester tryptophan | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, methyl L-tryptophanate | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-16 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B34
 | | Humanised monomeric RadA in complex with 2-amino benzothiazole | | Descriptor: | 1,3-benzothiazol-2-amine, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B33
 | | Humanised monomeric RadA in complex with napht-2-ol | | Descriptor: | 1-NAPHTHOL, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B2I
 | | Humanised monomeric RadA in complex with indazole | | Descriptor: | 1H-indazole, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-16 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B35
 | | Humanised monomeric RadA in complex with 4-methylester indole | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, methyl 1H-indole-4-carboxylate | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B3B
 | | Humanised monomeric RadA in complex with FHTA tetrapeptide | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHTA TETRAPEPTIDE, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-23 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.193 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B3D
 | | Humanised monomeric RadA in complex with 5-methyl indole | | Descriptor: | 5-METHYL INDOLE, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-23 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B32
 | | Humanised monomeric RadA in complex with napht-1-ol | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, naphthalen-2-ol | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B3C
 | | Humanised monomeric RadA in complex with 5-hydroxy indole | | Descriptor: | 1H-indol-5-ol, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-23 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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6XUJ
 | | HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21212 | | Descriptor: | 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine, DNA repair and recombination protein RadA, PHOSPHATE ION | | Authors: | Marsh, M.E, Scott, D.E, Hyvonen, M. | | Deposit date: | 2020-01-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To be published
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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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5NN1
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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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5LB2
 | | Apo-structure of humanised RadA-mutant humRadA2 | | Descriptor: | DNA repair and recombination protein RadA | | Authors: | Marsh, M, Fischer, G, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-06-15 | | Release date: | 2016-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 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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5DR9
 | | Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, 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: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.47 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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5DPV
 | | Aurora A Kinase in Complex with AA35 and JNJ-7706621 in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, 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: | 2015-09-14 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.285 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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5DT0
 | | Aurora A Kinase in Complex with JNJ-7706621 in Space Group P6122 | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, 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: | 2015-09-17 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 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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5DN3
 | | Aurora A in complex with ATP and AA35. | | 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, Huggins, D, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A. | | Deposit date: | 2015-09-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 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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5DR2
 | | Aurora A Kinase in Complex with AA30 and ATP in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)quinoline-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: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.46 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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