7AT9
| Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the ATP-competitive inhibitor MB002 and the alphaD-pocket ligand 3,4-dichlorophenethylamine | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dichlorophenyl)ethanamine, 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, ... | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | Deposit date: | 2020-10-29 | Release date: | 2021-08-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J.Med.Chem., 65, 2022
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7ATV
| Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the bivalent inhibitor KN2 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha', ... | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | Deposit date: | 2020-10-31 | Release date: | 2021-08-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J.Med.Chem., 65, 2022
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7AUV
| The structure of ERK2 in complex with dual inhibitor ASTX029 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | O'Reilly, M. | Deposit date: | 2020-11-03 | Release date: | 2021-10-06 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | ASTX029, a Novel Dual-mechanism ERK Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of ERK. Mol.Cancer Ther., 20, 2021
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6ZWR
| p38a bound with SR92 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-28 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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7A49
| Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 6-bromo-5-chloro-1H-triazolo[4,5-b]pyridine | Descriptor: | 6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, Casein kinase II subunit alpha, SULFATE ION | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | Deposit date: | 2020-08-19 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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7AXV
| Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) | Descriptor: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-11-10 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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7AXT
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7AY9
| Crystal structure of CK2 bound by compound 7 | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-11-11 | Release date: | 2021-11-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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7AYA
| Crystal structure of CK2 bound by compound 9 | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-11-11 | Release date: | 2021-11-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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7AXW
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7A22
| Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine | Descriptor: | 1,2-ETHANEDIOL, 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, Casein kinase II subunit alpha' | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | Deposit date: | 2020-08-15 | Release date: | 2020-12-09 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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7A4B
| Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine | Descriptor: | 5,6-dibromo-1H-triazolo[4,5-b]pyridine, Casein kinase II subunit alpha, GLYCEROL, ... | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | Deposit date: | 2020-08-19 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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6ZQS
| Crystal structure of double-phosphorylated p38alpha with ATF2(83-102) | Descriptor: | 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one, Cyclic AMP-dependent transcription factor ATF-2, Mitogen-activated protein kinase 14 | Authors: | Kirsch, K, Sok, P, Poti, A.L, Remenyi, A. | Deposit date: | 2020-07-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Co-regulation of the transcription controlling ATF2 phosphoswitch by JNK and p38. Nat Commun, 11, 2020
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6ZN0
| Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-07-06 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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7A1B
| Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine | Descriptor: | 1,2-ETHANEDIOL, 5,6-dibromo-1H-triazolo[4,5-b]pyridine, CHLORIDE ION, ... | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | Deposit date: | 2020-08-12 | Release date: | 2020-12-09 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.287 Å) | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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7A21
| Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type I, ... | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2020-08-14 | Release date: | 2020-09-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2153 To Be Published
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6ZR5
| Crystal structure of JNK1 in complex with ATF2(19-58) | Descriptor: | Cyclic AMP-dependent transcription factor ATF-2, MAGNESIUM ION, Mitogen-activated protein kinase 8, ... | Authors: | Kirsch, K, Zeke, A, Remenyi, A. | Deposit date: | 2020-07-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.699 Å) | Cite: | Co-regulation of the transcription controlling ATF2 phosphoswitch by JNK and p38. Nat Commun, 11, 2020
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7A1Z
| Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 6-bromo-5-chloro-1H-triazolo[4,5-b]pyridine | Descriptor: | 1,2-ETHANEDIOL, 6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, CHLORIDE ION, ... | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | Deposit date: | 2020-08-14 | Release date: | 2020-12-09 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.024 Å) | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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7B8H
| Monoclinic structure of human protein kinase CK2 catalytic subunit in complex with a heparin oligo saccharide | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, Casein kinase II subunit alpha, GLYCEROL, ... | Authors: | Niefind, K, Schnitzler, A. | Deposit date: | 2020-12-12 | Release date: | 2021-02-03 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structural basis for the design of bisubstrate inhibitors of protein kinase CK2 provided by complex structures with the substrate-competitive inhibitor heparin. Eur.J.Med.Chem., 214, 2021
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7B8I
| Tetragonal structure of human protein kinase CK2 catalytic subunit in complex with a heparin oligo saccharide | Descriptor: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, Casein kinase II subunit alpha, GLYCEROL, ... | Authors: | Niefind, K, Schnitzler, A. | Deposit date: | 2020-12-12 | Release date: | 2021-02-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural basis for the design of bisubstrate inhibitors of protein kinase CK2 provided by complex structures with the substrate-competitive inhibitor heparin. Eur.J.Med.Chem., 214, 2021
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7B9L
| MEK1 in complex with compound 23 | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, MAGNESIUM ION, ... | Authors: | Kack, H, Oster, L. | Deposit date: | 2020-12-14 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
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7BDQ
| MAPK14 bound with SR300 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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7BE4
| Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR159 | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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7B94
| MEK1 in complex with compound 6 | Descriptor: | 2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one, Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Kack, H, Oster, L. | Deposit date: | 2020-12-14 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
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7BE5
| Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8000524 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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