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
|
|
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
|
|
8BYJ
| 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, 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: | 2022-12-13 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
|
|
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
|
|
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
|
|
7R1M
| Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Exosporium protein, ... | Authors: | Brear, P, Schack, S, Christie, G. | Deposit date: | 2022-02-03 | Release date: | 2023-02-15 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein" To Be Published
|
|
7R5I
| High resolution Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein | Descriptor: | CALCIUM ION, Exosporium protein, GLN-GLU-ASP-PHE-SER-SER-ASP-SER-SER-PHE-SER, ... | Authors: | Brear, P, Schack, S, Christie, G. | Deposit date: | 2022-02-10 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein" To Be Published
|
|
5MOE
| Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-14 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
|
|
5MP8
| Crystal Structure of CK2alpha with ZT0432 bound | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-16 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
|
|
6EII
| The crystal structure of CK2alpha in complex with compound 18 | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium, ACETATE ION, Casein kinase II subunit alpha, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-09-19 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.935 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
|
|
6EHK
| The crystal structure of CK2alpha in complex with CAM4712 and compound 37 | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine, 2-hydroxy-5-methylbenzoic acid, ACETATE ION, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-09-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
|
|
6EHU
| The crystal structure of CK2alpha in complex with compound 32 | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-09-15 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
|
|
7Z8O
| Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | Descriptor: | 2,4,6-tris(chloromethyl)-1,3,5-triazine, GLYCEROL, Spike protein S1, ... | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | Deposit date: | 2022-03-18 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun, 14, 2023
|
|
6FVG
| The Structure of CK2alpha with CCh507 bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | Deposit date: | 2018-03-02 | Release date: | 2019-06-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Sci Rep, 9, 2019
|
|
6FVF
| The Structure of CK2alpha with CCh503 bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | Deposit date: | 2018-03-02 | Release date: | 2019-06-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Sci Rep, 9, 2019
|
|
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
|
|
6GIH
| Crystal Structure of CK2alpha with CAM187 bound | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2018-05-11 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface. Bioorg. Med. Chem., 26, 2018
|
|
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
|
|
4XJW
| |
4XJZ
| |
4XJU
| Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 4-acetamido-2-fluoro-3-hydroxy-6-[1,2-dihydroxyethyl]-7,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid | Descriptor: | (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Brear, P. | Deposit date: | 2015-01-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | `The Hunt for Serendipitous Allosteric Sites: Discovery of a novel allosteric inhibitor of the bacterial sialidase NanB To be published
|
|
4XJA
| Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | Descriptor: | (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid, (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Brear, P. | Deposit date: | 2015-01-08 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | `The Hunt for Serendipitous Allosteric Sites: Discovery of a novel allosteric inhibitor of the bacterial sialidase NanB To be published
|
|
4XMI
| |
5MO7
| Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | Descriptor: | 3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide, Casein kinase II subunit alpha, PHOSPHATE ION | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
|
|
5MOV
| Crystal structure of Ck2alpha with ZT0633 bound | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Casein kinase II subunit alpha | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-14 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
|
|