2W8S
| CRYSTAL STRUCTURE OF A catalytically promiscuous PHOSPHONATE MONOESTER HYDROLASE FROM Burkholderia caryophylli | Descriptor: | FE (III) ION, GLYCEROL, PHOSPHONATE MONOESTER HYDROLASE, ... | Authors: | Jonas, S, van Loo, B, Hyvonen, M, Hollfelder, F. | Deposit date: | 2009-01-19 | Release date: | 2010-02-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | An Efficient, Multiply Promiscuous Hydrolase in the Alkaline Phosphatase Superfamily. Proc.Natl.Acad.Sci.USA, 107, 2010
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6TW3
| HumRadA2 in complex with Naphthyl-HPA fragment-peptide chimera | Descriptor: | (2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide, DNA repair and recombination protein RadA, PHOSPHATE ION | Authors: | Marsh, M.E, Fischer, G, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.352 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6TW4
| HumRadA22F in complex with compound 6 | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | Authors: | Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6TW9
| HumRadA22F in complex with CAM833 | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, GLYCEROL, ... | Authors: | Fischer, G, Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6Q4Q
| The Crystal structure of CK2a bound to P2-C4 | Descriptor: | 3,5-bis(1-methyl-1,2,3-triazol-4-yl)benzoic acid, ACETATE ION, BENZOIC ACID, ... | Authors: | Brear, P, Iegre, J, Baker, D, Tan, Y, Sore, H, Donovan, D, Spring, D, Chandra, V, Hyvonen, M. | Deposit date: | 2018-12-06 | Release date: | 2019-04-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.45 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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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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6TV3
| HumRadA1 in complex with 3-amino-2-naphthoic acid | Descriptor: | 3-azanylnaphthalene-2-carboxylic acid, DNA repair and recombination protein RadA, GLYCEROL, ... | Authors: | Marsh, M.E, Hyvonen, M. | Deposit date: | 2020-01-08 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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5AJ9
| G7 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ARYLSULFATASE, CALCIUM ION, ... | Authors: | Miton, C.M, Fischer, G, Jonas, S, Mohammed, M.F, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F. | Deposit date: | 2015-02-20 | Release date: | 2016-03-16 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6RK1
| Crystal structure of TSP1 domain from CCN3 | Descriptor: | CCN family member 3, CHLORIDE ION, GLYCEROL, ... | Authors: | Xu, E.-R, Hyvonen, M. | Deposit date: | 2019-04-29 | Release date: | 2019-10-02 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The thrombospondin module 1 domain of the matricellular protein CCN3 shows an atypical disulfide pattern and incomplete CWR layers. Acta Crystallogr D Struct Biol, 76, 2020
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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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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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6TUH
| The PH domain of Bruton's tyrosine kinase mutant R28C | Descriptor: | 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-01-07 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 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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7QEA
| Crystal structure of fluorescein-di-Beta-D-glucuronide bound to a mutant of SN243 (D415A) | Descriptor: | (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid, ACETATE ION, SN243, ... | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-01 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QG4
| Apo crystal structure of a mutant of SN243 (D415N) | Descriptor: | SN243, SULFATE ION, ZINC ION | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-07 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QEF
| Crystal structure of para-nitrophenyl-Beta-D-glucuronide bound to a mutant of SN243 (D415A) | Descriptor: | 4-nitrophenyl beta-D-glucopyranosiduronic acid, ACETATE ION, SN243, ... | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-02 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QE2
| Crystal structure of D-glucuronic acid bound to SN243 | Descriptor: | ACETATE ION, SN243, SULFATE ION, ... | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-01 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QE1
| Crystal structure of apo SN243 | Descriptor: | SN243, ZINC ION | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-01 | Release date: | 2022-10-12 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QEE
| SN243 mutant D415N bound to para-nitrophenyl-Beta-D-glucuronide | Descriptor: | 4-nitrophenyl beta-D-glucopyranosiduronic acid, SN243, SULFATE ION, ... | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-02 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.374 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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6TVN
| Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase | Descriptor: | 5-bromanyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-01-10 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.31 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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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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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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