7ZY0
 
 | | Crystal structure of compound 7 bound to CK2alpha | | 分子名称: | 2-(5-bromanyl-1~{H}-indol-3-yl)ethanenitrile, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha | | 著者 | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | | 登録日 | 2022-05-23 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | 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 | | 分子名称: | 3-[3,5-bis(chloranyl)phenyl]propan-1-amine, ACETATE ION, Casein kinase II subunit alpha, ... | | 著者 | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | | 登録日 | 2022-05-24 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | 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 | | 分子名称: | 1-NAPHTHOL, ACETATE ION, Casein kinase II subunit alpha | | 著者 | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | | 登録日 | 2022-05-23 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | 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 | | 分子名称: | 5-bromanyl-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | | 登録日 | 2022-05-23 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | 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 | | 分子名称: | 5-bromanyl-6-chloranyl-3-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Brear, P, Hyvonen, M. | | 登録日 | 2022-05-25 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | 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 | | 分子名称: | 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea, Mitogen-activated protein kinase 13 | | 著者 | Brett, T.J, Miller, C.A, Yurtsever, Z. | | 登録日 | 2015-11-03 | | 公開日 | 2016-07-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.594 Å) | | 主引用文献 | 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 | | 分子名称: | Glycogen synthase kinase-3 beta, Ruthenium pyridocarbazole | | 著者 | Atilla-Gokcumen, G.E, Di Costanzo, L, Zimmermann, G, Meggers, E. | | 登録日 | 2010-03-05 | | 公開日 | 2010-12-22 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (3.134 Å) | | 主引用文献 | 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 | | 分子名称: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | 著者 | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | | 登録日 | 2010-04-07 | | 公開日 | 2010-04-21 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 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 | | 分子名称: | 1-(2-chlorobiphenyl-4-yl)methanamine, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | 登録日 | 2015-07-23 | | 公開日 | 2016-07-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | 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 | | 分子名称: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | 著者 | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | | 登録日 | 2010-04-07 | | 公開日 | 2010-04-21 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | 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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3MFU
 | | CASK-4M CaM Kinase Domain, AMPPNP-Mn2+ | | 分子名称: | MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Peripheral plasma membrane protein CASK | | 著者 | Wahl, M.C, Mukherjee, K. | | 登録日 | 2010-04-03 | | 公開日 | 2010-04-28 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Evolution of CASK into a Mg2+-sensitive kinase.
Sci.Signal., 3, 2010
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5CVF
 | | Crystal Structure of CK2alpha with Compound 5 bound | | 分子名称: | 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | 登録日 | 2015-07-26 | | 公開日 | 2016-07-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
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8BZJ
 | | Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | | 分子名称: | 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 | | 著者 | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2022-12-14 | | 公開日 | 2023-01-18 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2022-12-14 | | 公開日 | 2023-01-18 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine, AMMONIUM ION, ... | | 著者 | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | 登録日 | 2023-01-18 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | 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 | | 分子名称: | 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, ... | | 著者 | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | 登録日 | 2023-01-17 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C. | | 登録日 | 2010-03-08 | | 公開日 | 2010-07-28 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | 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 | | 分子名称: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Peripheral plasma membrane protein CASK | | 著者 | Wahl, M.C, Mukherjee, K. | | 登録日 | 2010-04-03 | | 公開日 | 2010-04-28 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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 | | 分子名称: | Mitogen-activated protein kinase 14, Putative transmembrane protein | | 著者 | Pellegrini, E, Palencia, A, Braun, L, Kapp, U, Bougdour, A, Belrhali, H, Bowler, M.W, Hakimi, M. | | 登録日 | 2015-11-17 | | 公開日 | 2016-10-26 | | 最終更新日 | 2019-02-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | 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) | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | | 著者 | 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. | | 登録日 | 2015-12-03 | | 公開日 | 2016-05-25 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | 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 | | 分子名称: | Mitogen-activated protein kinase 14 | | 著者 | Pellegrini, E, Bowler, M.W. | | 登録日 | 2015-11-17 | | 公開日 | 2016-01-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | 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 | | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 6, Mitogen-activated protein kinase 14 | | 著者 | Pellegrini, E, Palencia, A, Braun, L, Kapp, U, Bougdour, A, Belrhali, H, Bowler, M.W, Hakimi, M. | | 登録日 | 2015-11-17 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Bellamacina, C, Bussiere, D, Burger, M. | | 登録日 | 2015-09-22 | | 公開日 | 2015-11-11 | | 最終更新日 | 2015-11-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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