7FSB
 
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 41 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.495 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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7FRW
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 4 | | Descriptor: | (10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.737 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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7FS4
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 16 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide, MAGNESIUM ION, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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7FS9
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 22 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol, MAGNESIUM ION, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.721 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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7FSD
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 44 | | Descriptor: | (1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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7FS2
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 13 | | Descriptor: | (1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.374 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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7FS8
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 21 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol, MAGNESIUM ION, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.098 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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7FSC
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 42 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)benzenesulfonamide, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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3Q1I
 | | Polo-like kinase I Polo-box domain in complex with FMPPPMSpSM phosphopeptide from TCERG1 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | | Authors: | Sledz, P, Hyvonen, M, Abell, C. | | Deposit date: | 2010-12-17 | | Release date: | 2011-04-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
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3P2Z
 | | Polo-like kinase I Polo-box domain in complex with PLHSpTA phosphopeptide from PBIP1 | | Descriptor: | GLYCEROL, Serine/threonine-protein kinase PLK1, phosphopeptide | | Authors: | Sledz, P, Stubbs, C.J, Hyvonen, M, Abell, C. | | Deposit date: | 2010-10-04 | | Release date: | 2011-04-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
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3P36
 | | Polo-like kinase I Polo-box domain in complex with DPPLHSpTA phosphopeptide from PBIP1 | | Descriptor: | GLYCEROL, PHOSPHATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Sledz, P, Stubbs, C.J, Hyvonen, M, Abell, C. | | Deposit date: | 2010-10-04 | | Release date: | 2011-04-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
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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: | 2024-01-10 | | 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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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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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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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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6YYK
 | | Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | Descriptor: | 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To Be Published
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6YYF
 | | Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | Descriptor: | 5-chloranyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To Be Published
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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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4A6P
 | | RadA C-terminal ATPase domain from Pyrococcus furiosus | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2011-11-08 | | Release date: | 2012-11-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides
FEBS Open Bio, 6, 2016
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4B2P
 | | RadA C-terminal ATPase domain from Pyrococcus furiosus bound to GTP | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, GLYCEROL, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2012-07-17 | | Release date: | 2013-07-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides
FEBS Open Bio, 6, 2016
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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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8C3N
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