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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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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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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7ZYR
 | | Compound 20 Bound to CK2alpha | | Descriptor: | 5-bromanyl-6-chloranyl-3-(1~{H}-pyrrol-2-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 (1.85 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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5EKN
 | | Crystal structure of MAPK13 complex with inhibitor | | Descriptor: | 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea, Mitogen-activated protein kinase 13 | | Authors: | Brett, T.J, Miller, C.A, Yurtsever, Z. | | Deposit date: | 2015-11-03 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.594 Å) | | Cite: | First comprehensive structural and biophysical analysis of MAPK13 inhibitors targeting DFG-in and DFG-out binding modes.
Biochim.Biophys.Acta, 1860, 2016
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3M1S
 | | Structure of Ruthenium Half-Sandwich Complex Bound to Glycogen Synthase Kinase 3 | | Descriptor: | Glycogen synthase kinase-3 beta, Ruthenium pyridocarbazole | | Authors: | Atilla-Gokcumen, G.E, Di Costanzo, L, Zimmermann, G, Meggers, E. | | Deposit date: | 2010-03-05 | | Release date: | 2010-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.134 Å) | | Cite: | Structure of anticancer ruthenium half-sandwich complex bound to glycogen synthase kinase 3beta
J.Biol.Inorg.Chem., 16, 2011
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3MH3
 | | Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | | Deposit date: | 2010-04-07 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mutagenesis of p38alpha MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-OUT state.
Biochemistry, 46, 2007
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5CSH
 | | Crystal Structure of CK2alpha with Compound 4 bound | | Descriptor: | 1-(2-chlorobiphenyl-4-yl)methanamine, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-23 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
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3MBL
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3MH2
 | | Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | | Deposit date: | 2010-04-07 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mutagenesis of p38alpha MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-OUT state.
Biochemistry, 46, 2007
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5CVF
 | | Crystal Structure of CK2alpha with Compound 5 bound | | Descriptor: | 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-26 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
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3MFU
 | | CASK-4M CaM Kinase Domain, AMPPNP-Mn2+ | | Descriptor: | MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Peripheral plasma membrane protein CASK | | Authors: | Wahl, M.C, Mukherjee, K. | | Deposit date: | 2010-04-03 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Evolution of CASK into a Mg2+-sensitive kinase.
Sci.Signal., 3, 2010
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8BZJ
 | | Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-12-14 | | Release date: | 2023-01-18 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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8BZI
 | | Human MST3 (STK24) kinase in complex with inhibitor MR39 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-12-14 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily.
Eur.J.Med.Chem., 254, 2023
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8C7Z
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308 | | Descriptor: | 1,2-ETHANEDIOL, 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine, AMMONIUM ION, ... | | Authors: | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-02-01 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308
To Be Published
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8C7W
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304 | | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine, Activin receptor type I, ... | | Authors: | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304
To Be Published
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3M2W
 | | Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor | | Descriptor: | 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | | Authors: | Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C. | | Deposit date: | 2010-03-08 | | Release date: | 2010-07-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Bioorg.Med.Chem.Lett., 20, 2010
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3MFR
 | | CASK-4M CaM Kinase Domain, native | | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Peripheral plasma membrane protein CASK | | Authors: | Wahl, M.C, Mukherjee, K. | | Deposit date: | 2010-04-03 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evolution of CASK into a Mg2+-sensitive kinase.
Sci.Signal., 3, 2010
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5ETA
 | | Structure of MAPK14 with bound the KIM domain of the Toxoplasma protein GRA24 | | Descriptor: | Mitogen-activated protein kinase 14, Putative transmembrane protein | | Authors: | Pellegrini, E, Palencia, A, Braun, L, Kapp, U, Bougdour, A, Belrhali, H, Bowler, M.W, Hakimi, M. | | Deposit date: | 2015-11-17 | | Release date: | 2016-10-26 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for the Subversion of MAP Kinase Signaling by an Intrinsically Disordered Parasite Secreted Agonist.
Structure, 25, 2017
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5F4N
 | | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | | Authors: | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | | Deposit date: | 2015-12-03 | | Release date: | 2016-05-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
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5ETI
 | | Structure of dead kinase MAPK14 | | Descriptor: | Mitogen-activated protein kinase 14 | | Authors: | Pellegrini, E, Bowler, M.W. | | Deposit date: | 2015-11-17 | | Release date: | 2016-01-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Architecture of the MKK6-p38 alpha complex defines the basis of MAPK specificity and activation.
Science, 381, 2023
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5ETF
 | | Structure of dead kinase MAPK14 with bound the KIM domain of MKK6 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 6, Mitogen-activated protein kinase 14 | | Authors: | Pellegrini, E, Palencia, A, Braun, L, Kapp, U, Bougdour, A, Belrhali, H, Bowler, M.W, Hakimi, M. | | Deposit date: | 2015-11-17 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis for the Subversion of MAP Kinase Signaling by an Intrinsically Disordered Parasite Secreted Agonist.
Structure, 25, 2017
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5ETC
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5DWR
 | | Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies | | Descriptor: | N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | | Deposit date: | 2015-09-22 | | Release date: | 2015-11-11 | | Last modified: | 2015-11-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1, 2, and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies.
J.Med.Chem., 58, 2015
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