8AO4
| Specific covalent inhibitor (5) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.825 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AOJ
| Specific covalent inhibitor of ERK2 | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one, DIMETHYL SULFOXIDE, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AO3
| Specific covalent inhibitor of ERK2 | Descriptor: | 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.778 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8A8M
| Structure of the MAPK p38alpha in complex with its activating MAP2K MKK6 | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 6, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | Bowler, M.W, Juyoux, P, Pellegrini, E. | Deposit date: | 2022-06-23 | Release date: | 2022-07-13 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Architecture of the MKK6-p38 alpha complex defines the basis of MAPK specificity and activation. Science, 381, 2023
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7ZUN
| Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone compound | Descriptor: | (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol, Isoform 2 of Serine/threonine-protein kinase pim-1 | Authors: | Casale, E. | Deposit date: | 2022-05-12 | Release date: | 2022-10-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Stereoselective synthesis of 3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as PIM kinase inhibitors inspired from marine alkaloids. Chirality, 34, 2022
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7ZYO
| Compound 9 Bound to CK2alpha | Descriptor: | 5-bromanyl-6-chloranyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2022-05-25 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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8A66
| Crystal structure of MST2 in complex with XMU-MP-1 | Descriptor: | 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, SODIUM ION, Serine/threonine-protein kinase 3 36kDa subunit | Authors: | Nawrotek, A, Vuillard, L, Miallau, L, Weber, C. | Deposit date: | 2022-06-16 | Release date: | 2022-07-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Crystal structure of the Kelch domain of human Keap1in complex with ligand S217879 To Be Published
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7ZYD
| Structure of Compound 6 Bound to CK2alpha | Descriptor: | 5-bromanyl-6-chloranyl-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2022-05-24 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.404 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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7ZY0
| Crystal structure of compound 7 bound to CK2alpha | Descriptor: | 2-(5-bromanyl-1~{H}-indol-3-yl)ethanenitrile, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha | Authors: | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | Deposit date: | 2022-05-23 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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7ZY8
| Crystal structure of compound 2 bound to CK2alpha | Descriptor: | 3-[3,5-bis(chloranyl)phenyl]propan-1-amine, ACETATE ION, Casein kinase II subunit alpha, ... | Authors: | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | Deposit date: | 2022-05-24 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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7ZY2
| Crystal structure of compound 7 bound to CK2alpha | Descriptor: | 5-bromanyl-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | Deposit date: | 2022-05-23 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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7ZY5
| Crystal structure of compound 2 bound to CK2alpha | Descriptor: | 1-NAPHTHOL, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | Deposit date: | 2022-05-23 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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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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7Z5N
| Crystal structure of DYRK1A in complex with CX-4945 | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pustelny, K, Grygier, P, Golik, P, Dubin, G, Czarna, A. | Deposit date: | 2022-03-09 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Crystal structure DYRK1A in complex with CX-4945 To Be Published
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8AO9
| Specific covalent inhibitor(10) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one, DI(HYDROXYETHYL)ETHER, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.624 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AOC
| Specific covalent inhibitor of ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AOA
| Covalent and non-covalent inhibitor of ERK2 (two sites) | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AOG
| Non-specific covalent inhibitor(17) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AOH
| Specific covalent inhibitor(18) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AOI
| Specific covalent inhibitor(19) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one, Mitogen-activated protein kinase 1, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AO2
| Specific covalent inhibitor (3) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.796 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AOD
| Specific covalent inhibitor(14) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, 1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one, 4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AO7
| Specific covalent inhibitor (8) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AOE
| Specific covalent inhibitor(15) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.687 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
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8AEC
| Structure of Compound 17 bound to CK2alpha | Descriptor: | 2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, De Fusco, C, Atkinson, E, Iegre, I, Francis, N, Venkitaraman, A, Spring, D, Hyvonen, M. | Deposit date: | 2022-07-12 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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