5N3I
 
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5N4V
 | | Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 2-cyclopropyl-4,5-dimethylthieno[5,4-d]pyrimidine-6-carboxylic acid | | Descriptor: | 2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid, GLYCEROL, Pimtide, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
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5N68
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m | | Descriptor: | 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N36
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5N3D
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(trifluoromethyl)benzenecarboximidamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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5N3S
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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5N63
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5V5Y
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775 | | Descriptor: | 1,2-ETHANEDIOL, 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-15 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5UOJ
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5UP3
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5OK3
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp241 and Fasudil | | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-07-25 | | Release date: | 2018-08-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.588 Å) | | Cite: | Diamondoid Amino Acid-Based Peptide Kinase A Inhibitor Analogues.
Chemmedchem, 14, 2019
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5V60
 | | Phospho-ERK2 bound to AMP-PCP | | Descriptor: | GLYCEROL, MAGNESIUM ION, Mitogen-activated protein kinase 1, ... | | Authors: | Lechtenberg, B.C, Riedl, S.J. | | Deposit date: | 2017-03-15 | | Release date: | 2017-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.
ACS Med Chem Lett, 8, 2017
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5OP4
 | | Structure of CHK1 10-pt. mutant complex with aminopyrimidine LRRK2 inhibitor | | Descriptor: | Serine/threonine-protein kinase Chk1, [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-09 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OPS
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5ORO
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | | Deposit date: | 2017-08-16 | | Release date: | 2017-11-01 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
ACS Chem. Biol., 12, 2017
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5ORR
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | | Deposit date: | 2017-08-16 | | Release date: | 2017-11-01 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
ACS Chem. Biol., 12, 2017
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5OO0
 | | Cdk2(WT) covalent adduct with D28 at C177 | | Descriptor: | Cyclin-dependent kinase 2, methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | | Deposit date: | 2017-08-04 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5OS7
 | | The crystal structure of CK2alpha in complex with compound 4 | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, 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: | 2017-08-17 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5OSZ
 | | The crystal structure of CK2alpha in complex with compound 23 | | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]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: | 2017-08-18 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5OT6
 | | The crystal structure of CK2alpha in complex with compound 19 | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]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: | 2017-08-21 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5OTE
 | | MRCK beta in complex with BDP-00008900 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole, CHLORIDE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2017-08-21 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer.
Cancer Res., 78, 2018
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5OTL
 | | The crystal structure of CK2alpha in complex with compound 29 | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-08-22 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5OUM
 | | The crystal structure of CK2alpha in complex with compound 21 | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-08-24 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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5OWL
 | | Low salt structure of human protein kinase CK2alpha in complex with 3-aminopropyl-4,5,6,7-tetrabromobenzimidazol | | Descriptor: | 3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Niefind, K, Bretner, M, Chojnacki, C. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Biological properties and structural study of new aminoalkyl derivatives of benzimidazole and benzotriazole, dual inhibitors of CK2 and PIM1 kinases.
Bioorg. Chem., 80, 2018
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5OMY
 | | HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P | | Descriptor: | 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Hochscherf, J, Lindenblatt, D, Witulski, B, Birus, R, Aichele, D, Marminon, C, Bouaziz, Z, Le Borgne, M, Jose, J, Niefind, K. | | Deposit date: | 2017-08-02 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Unexpected Binding Mode of a Potent Indeno[1,2-b]indole-Type Inhibitor of Protein Kinase CK2 Revealed by Complex Structures with the Catalytic Subunit CK2 alpha and Its Paralog CK2 alpha '.
Pharmaceuticals (Basel), 10, 2017
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