6Q4Q
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![BU of 6q4q by Molmil](/molmil-images/mine/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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5F92
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![BU of 5f92 by Molmil](/molmil-images/mine/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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6RK1
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![BU of 6rk1 by Molmil](/molmil-images/mine/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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5AEJ
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![BU of 5aej by Molmil](/molmil-images/mine/5aej) | Crystal structure of human Gremlin-1 | Descriptor: | GREMLIN-1, SULFATE ION | Authors: | Kisonaite, M, Hyvonen, M. | Deposit date: | 2015-08-31 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Structure of Gremlin-1 and Analysis of its Interaction with Bmp-2. Biochem.J., 473, 2016
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8AAA
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![BU of 8aaa by Molmil](/molmil-images/mine/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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7QE2
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![BU of 7qe2 by Molmil](/molmil-images/mine/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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7QEE
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![BU of 7qee by Molmil](/molmil-images/mine/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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7QUX
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![BU of 7qux by Molmil](/molmil-images/mine/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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4YPV
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![BU of 4ypv by Molmil](/molmil-images/mine/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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4ZI5
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![BU of 4zi5 by Molmil](/molmil-images/mine/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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7QEA
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![BU of 7qea by Molmil](/molmil-images/mine/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
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![BU of 7qg4 by Molmil](/molmil-images/mine/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
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![BU of 7qef by Molmil](/molmil-images/mine/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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7QE1
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![BU of 7qe1 by Molmil](/molmil-images/mine/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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5AFG
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![BU of 5afg by Molmil](/molmil-images/mine/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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6GMD
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![BU of 6gmd by Molmil](/molmil-images/mine/6gmd) | The crystal structure of CK2alpha in complex with compound 3 | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2018-05-25 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface. Bioorg. Med. Chem., 26, 2018
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1LR9
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![BU of 1lr9 by Molmil](/molmil-images/mine/1lr9) | |
1LR8
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![BU of 1lr8 by Molmil](/molmil-images/mine/1lr8) | |
6Q62
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![BU of 6q62 by Molmil](/molmil-images/mine/6q62) | |
8BR9
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![BU of 8br9 by Molmil](/molmil-images/mine/8br9) | |
6TUU
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![BU of 6tuu by Molmil](/molmil-images/mine/6tuu) | Leishmania infantum Rad51 surrogate LiRadA10 in complex with 5,6,7,8-tetrahydro-2-naphthoic acid | Descriptor: | 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid, CHLORIDE ION, DNA repair and recombination protein RadA, ... | Authors: | Pantelejevs, T, Hyvonen, M. | Deposit date: | 2020-01-08 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Development of dedicated crystallographic systems for structure-guided drug discovery To Be Published
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6H22
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![BU of 6h22 by Molmil](/molmil-images/mine/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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5FOX
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![BU of 5fox by Molmil](/molmil-images/mine/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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5FOW
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![BU of 5fow by Molmil](/molmil-images/mine/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
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![BU of 5fov by Molmil](/molmil-images/mine/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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