4UPH
| Crystal Structure of Phosphonate Monoester Hydrolase of Agrobacterium radiobacter | Descriptor: | CHLORIDE ION, MAGNESIUM ION, SULFATASE (SULFURIC ESTER HYDROLASE) PROTEIN | Authors: | Fischer, G, Loo, B.v, Hyvonen, M, Hollfelder, F. | Deposit date: | 2014-06-17 | Release date: | 2015-07-01 | Last modified: | 2019-07-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Balancing Specificity and Promiscuity in Enzyme Evolution: Multidimensional Activity Transitions in the Alkaline Phosphatase Superfamily. J.Am.Chem.Soc., 141, 2019
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4YPV
| High-resolution structure of a metagenome-derived esterase Est8 | Descriptor: | Est8 | Authors: | Pereira, M.R, Maester, C.T, Macedo Lemos, E, Hyvonen, M, Balan, A. | Deposit date: | 2015-03-13 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | From a metagenomic source to a high-resolution structure of a novel alkaline esterase. Appl. Microbiol. Biotechnol., 2017
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7QUX
| Crystal structure of P7C8 bound to CK2alpha | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMIC ACID, Casein kinase II subunit alpha, ... | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2022-01-19 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface. Chem.Commun.(Camb.), 58, 2022
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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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4ZI5
| Crystal Structure of Dienelactone Hydrolase-like Promiscuous Phospotriesterase P91 from Metagenomic Libraries | Descriptor: | CHLORIDE ION, MAGNESIUM ION, P91 | Authors: | Colin, P.-Y, Fischer, G, Hyvonen, M, Hollfelder, F. | Deposit date: | 2015-04-27 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Ultrahigh-throughput discovery of promiscuous enzymes by picodroplet functional metagenomics. Nat Commun, 6, 2015
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8AAA
| Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | Deposit date: | 2022-06-30 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun, 14, 2023
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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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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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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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5FOU
| HUMANISED MONOMERIC RADA IN COMPLEX WITH FHPA TETRAPEPTIDE | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHPA 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 (1.5 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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5FOW
| HUMANISED MONOMERIC RADA IN COMPLEX WITH WHTA TETRAPEPTIDE | Descriptor: | DNA repair and recombination protein RadA, PHOSPHATE ION, WHTA PEPTIDE | 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 (1.797 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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5FOV
| HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTG TETRAPEPTIDE | Descriptor: | DNA repair and recombination protein RadA, FHTG 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 (1.739 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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5F92
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate | 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: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.859 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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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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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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6YYG
| Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | Descriptor: | 5-(trifluoromethyloxy)-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 (1.95 Å) | Cite: | Optimising crystallographic systems for structure-guided drug discovery To Be Published
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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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7Z39
| Structure of Belumosudil bound to CK2alpha | Descriptor: | 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide, ACETATE ION, Casein kinase II subunit alpha, ... | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2022-03-01 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of the Rho-associated coiled-coil kinase 2 inhibitor belumosudil bound to CK2 alpha. Acta Crystallogr.,Sect.F, 78, 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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2VQR
| Crystal structure of a phosphonate monoester hydrolase from rhizobium leguminosarum: a new member of the alkaline phosphatase superfamily | Descriptor: | ACETATE ION, CALCIUM ION, MANGANESE (II) ION, ... | Authors: | Jonas, S, Hyvonen, M, Hollfelder, F. | Deposit date: | 2008-03-18 | Release date: | 2008-09-30 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | A New Member of the Alkaline Phosphatase Superfamily with a Formylglycine Nucleophile: Structural and Kinetic Characterisation of a Phosphonate Monoester Hydrolase/Phosphodiesterase from Rhizobium Leguminosarum. J.Mol.Biol., 384, 2008
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5NN1
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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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