1Y57
 
 | | Structure of unphosphorylated c-Src in complex with an inhibitor | | 分子名称: | 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE, Proto-oncogene tyrosine-protein kinase Src, SULFATE ION | | 著者 | Cowan-Jacob, S.W, Fendrich, G, Manley, P.W, Jahnke, W, Fabbro, D, Liebetanz, J, Meyer, T. | | 登録日 | 2004-12-02 | | 公開日 | 2005-06-21 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | The Crystal Structure of a c-Src Complex in an Active Conformation Suggests Possible Steps in c-Src Activation
Structure, 13, 2005
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3CS9
 | | Human ABL kinase in complex with nilotinib | | 分子名称: | Nilotinib, Proto-oncogene tyrosine-protein kinase ABL1 | | 著者 | Cowan-Jacob, S.W, Fendrich, G, Manley, P, Liebetanz, J, Fabbro, D. | | 登録日 | 2008-04-09 | | 公開日 | 2008-04-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Characterization of AMN107, a selective inhibitor of native and mutant Bcr-Abl
Cancer Cell, 7, 2005
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2HYY
 | | Human Abl kinase domain in complex with imatinib (STI571, Glivec) | | 分子名称: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Proto-oncogene tyrosine-protein kinase ABL1 | | 著者 | Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P. | | 登録日 | 2006-08-08 | | 公開日 | 2007-01-16 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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2HZ4
 | | Abl kinase domain unligated and in complex with tetrahydrostaurosporine | | 分子名称: | 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE, Proto-oncogene tyrosine-protein kinase ABL1 | | 著者 | Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P. | | 登録日 | 2006-08-08 | | 公開日 | 2007-01-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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2HZN
 | | Abl kinase domain in complex with NVP-AFG210 | | 分子名称: | 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA, Proto-oncogene tyrosine-protein kinase ABL1 | | 著者 | Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P. | | 登録日 | 2006-08-09 | | 公開日 | 2007-01-16 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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2HZI
 | | Abl kinase domain in complex with PD180970 | | 分子名称: | 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Proto-oncogene tyrosine-protein kinase ABL1 | | 著者 | Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P. | | 登録日 | 2006-08-09 | | 公開日 | 2007-01-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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2HZ0
 | | Abl kinase domain in complex with NVP-AEG082 | | 分子名称: | 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase ABL1 | | 著者 | Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P. | | 登録日 | 2006-08-08 | | 公開日 | 2007-01-16 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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6DFL
 | | WaaP in complex with acyl carrier protein | | 分子名称: | Acyl carrier protein, Lipopolysaccharide core heptose(I) kinase RfaP, S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate | | 著者 | Chopra, R, Vash, B. | | 登録日 | 2018-05-15 | | 公開日 | 2019-04-03 | | 最終更新日 | 2019-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.396 Å) | | 主引用文献 | Acylated-acyl carrier protein stabilizes the Pseudomonas aeruginosa WaaP lipopolysaccharide heptose kinase.
Sci Rep, 8, 2018
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6OAC
 | | PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha | | 分子名称: | 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Burke, J.E, McPhail, J.A. | | 登録日 | 2019-03-15 | | 公開日 | 2019-06-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | | 主引用文献 | (S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine (PQR530), a Potent, Orally Bioavailable, and Brain-Penetrable Dual Inhibitor of Class I PI3K and mTOR Kinase.
J.Med.Chem., 62, 2019
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3SD5
 | | Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine | | 分子名称: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2011-06-08 | | 公開日 | 2012-01-04 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor.
Mol.Cancer Ther., 11, 2012
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5OQ4
 | | PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology | | 分子名称: | 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Williams, R.L, Zhang, X. | | 登録日 | 2017-08-10 | | 公開日 | 2017-09-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | 5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology.
J. Med. Chem., 60, 2017
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5JHB
 | | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3 | | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol | | 著者 | Burke, J.E, Inglis, A.J, Williams, R.L. | | 登録日 | 2016-04-20 | | 公開日 | 2017-03-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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5JHA
 | | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin2 | | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol | | 著者 | Burke, J.E, Inglis, A.J, Williams, R.L. | | 登録日 | 2016-04-20 | | 公開日 | 2017-03-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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6HD4
 | | ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) | | 分子名称: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ... | | 著者 | Cowan-Jacob, S.W. | | 登録日 | 2018-08-17 | | 公開日 | 2018-10-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
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6HD6
 | | ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) | | 分子名称: | 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ... | | 著者 | Cowan-Jacob, S.W. | | 登録日 | 2018-08-17 | | 公開日 | 2018-09-12 | | 最終更新日 | 2018-10-10 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
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3BHY
 | | Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with a beta-carboline ligand | | 分子名称: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, CHLORIDE ION, Death-associated protein kinase 3 | | 著者 | Filippakopoulos, P, Rellos, P, Eswaran, J, Fedorov, O, Berridge, G, Niesen, F, Bracher, F, Huber, K, Pike, A.C.W, Roos, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2007-11-29 | | 公開日 | 2007-12-25 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | 7,8-dichloro-1-oxo-beta-carbolines as a versatile scaffold for the development of potent and selective kinase inhibitors with unusual binding modes.
J.Med.Chem., 55, 2012
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1OM1
 | | Crystal structure of maize CK2 alpha in complex with IQA | | 分子名称: | (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC ACID, Casein kinase II, alpha chain | | 著者 | Battistutta, R, De Moliner, E, Zanotti, G. | | 登録日 | 2003-02-24 | | 公開日 | 2004-02-24 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Biochemical and three-dimensional-structural study of the specific inhibition of protein kinase CK2 by [5-oxo-5,6-dihydroindolo-(1,2-a)quinazolin-7-yl]acetic acid (IQA).
Biochem.J., 374, 2003
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4ZJJ
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4ZLO
 | | Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 | | 分子名称: | 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL, Serine/threonine-protein kinase PAK 1 | | 著者 | Bellamacina, C.R, Bussiere, D.E. | | 登録日 | 2015-05-01 | | 公開日 | 2015-08-05 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
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4ZJI
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2VAG
 | | Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor | | 分子名称: | DUAL SPECIFICITY PROTEIN KINASE CLK1, ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate | | 著者 | Pike, A.C.W, Bullock, A.N, Fedorov, O, Pilka, E.S, Ugochukwu, E, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Huber, K, Bracher, F, Knapp, S. | | 登録日 | 2007-08-31 | | 公開日 | 2007-10-09 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Chem.Biol, 18, 2011
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2WU6
 | | Crystal Structure of the Human CLK3 in complex with DKI | | 分子名称: | 1,2-ETHANEDIOL, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, CHLORIDE ION, ... | | 著者 | Muniz, J.R.C, Fedorov, O, King, O, Filippakopoulos, P, Bullock, A.N, Philips, C, Heightman, T, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S. | | 登録日 | 2009-09-30 | | 公開日 | 2009-10-20 | | 最終更新日 | 2011-12-07 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Chem.Biol, 18, 2011
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2WU7
 | | Crystal Structure of the Human CLK3 in complex with V25 | | 分子名称: | CHLORIDE ION, DUAL SPECIFICITY PROTEIN KINASE CLK3, SULFATE ION, ... | | 著者 | Muniz, J.R.C, Fedorov, O, King, O, Filippakopoulos, P, Bullock, A.N, Phillips, C, Heightman, T, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Bracher, F, Huber, K, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S. | | 登録日 | 2009-09-30 | | 公開日 | 2009-10-20 | | 最終更新日 | 2011-12-07 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Chem.Biol, 18, 2011
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4JPS
 | | Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2013-03-19 | | 公開日 | 2014-04-02 | | 最終更新日 | 2022-10-12 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation.
Bioorg.Med.Chem.Lett., 23, 2013
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5M8G
 | | Tubulin-MTD265 complex | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine, CALCIUM ION, ... | | 著者 | Bohnacker, T, Prota, A.E, Steinmetz, M.O, Wymann, M.P. | | 登録日 | 2016-10-28 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.147 Å) | | 主引用文献 | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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