4FC0
 
 | | Crystal Structure of Human Kinase Domain of B-raf with a DFG-out Inhibitor | | 分子名称: | 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide, Serine/threonine-protein kinase B-raf | | 著者 | Yano, J.K, Aertgeerts, K. | | 登録日 | 2012-05-23 | | 公開日 | 2014-01-08 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors: 3. Evaluation of 5-amino-linked thiazolo[5,4-d]pyrimidine and thiazolo[5,4-b]pyridine derivatives.
Bioorg.Med.Chem., 20, 2012
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4DBN
 | | Crystal Structure of the Kinase domain of Human B-raf with a [1,3]thiazolo[5,4-b]pyridine derivative | | 分子名称: | 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide, Serine/threonine-protein kinase B-raf | | 著者 | Yano, J.K, Aertgeerts, K. | | 登録日 | 2012-01-16 | | 公開日 | 2012-04-11 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | | 主引用文献 | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors. 1. Exploration of [5,6]-fused bicyclic scaffolds.
J.Med.Chem., 55, 2012
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4KSQ
 | | Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B | | 分子名称: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Serine/threonine-protein kinase B-raf | | 著者 | Yano, J.K, Masanori, O. | | 登録日 | 2013-05-17 | | 公開日 | 2013-07-24 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives.
J.Med.Chem., 56, 2013
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4KSP
 | | Crystal Structure of Human B-raf bound to a DFG-out Inhibitor TAK-632 | | 分子名称: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Serine/threonine-protein kinase B-raf | | 著者 | Yano, J.K, Masanori, O. | | 登録日 | 2013-05-17 | | 公開日 | 2013-07-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives.
J.Med.Chem., 56, 2013
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7UP4
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | | 分子名称: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | | 著者 | Yano, J.K, Abendroth, J, Hall, A. | | 登録日 | 2022-04-14 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP6
 | | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | | 分子名称: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | | 著者 | Yano, J.K, Abendroth, J, Hall, A. | | 登録日 | 2022-04-14 | | 公開日 | 2022-08-31 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP8
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7UP5
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | | 分子名称: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 | | 著者 | Yano, J.K, Edwards, T.E, Hall, A. | | 登録日 | 2022-04-14 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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2FDY
 | | Microsomal P450 2A6 with the inhibitor Adrithiol bound | | 分子名称: | 4,4'-DIPYRIDYL DISULFIDE, Cytochrome P450 2A6, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Yano, J.K, Stout, C.D, Johnson, E.F. | | 登録日 | 2005-12-14 | | 公開日 | 2006-11-28 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
J.Med.Chem., 49, 2006
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3O9V
 | | Crystal Structure of Human DPP4 Bound to TAK-986 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid, ... | | 著者 | Yano, J.K, Aertgeerts, K. | | 登録日 | 2010-08-04 | | 公開日 | 2011-02-09 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor.
J.Med.Chem., 53, 2011
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3O95
 | | Crystal Structure of Human DPP4 Bound to TAK-100 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Yano, J.K, Aertgeerts, K. | | 登録日 | 2010-08-03 | | 公開日 | 2011-01-26 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor.
J.Med.Chem., 53, 2011
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3OPM
 | | Crystal Structure of Human DPP4 Bound to TAK-294 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide, ... | | 著者 | Yano, J.K, Aertgeerts, K. | | 登録日 | 2010-09-01 | | 公開日 | 2011-10-19 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | | 主引用文献 | Identification of 3-aminomethyl-1,2-dihydro-4-phenyl-1-isoquinolones: a new class of potent, selective, and orally active non-peptide dipeptidyl peptidase IV inhibitors that form a unique interaction with Lys554.
Bioorg.Med.Chem., 19, 2011
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1N97
 | | Crystal Structure of CYP175A1 from Thermus thermophillus strain HB27 | | 分子名称: | 1,2-ETHANEDIOL, CYP175A1, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Yano, J.K, Blasco, F, Li, H, Schmid, R.D, Henne, A, Poulos, T.L. | | 登録日 | 2002-11-22 | | 公開日 | 2003-02-25 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Preliminary Characterization and Crystal Structure of a Thermostable Cytochrome P450 from Thermus thermophilus
J.Biol.Chem., 278, 2003
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1Z10
 | | Crystal Structure of Human Microsomal P450 2A6 with Coumarin Bound | | 分子名称: | COUMARIN, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Yano, J.K, Hsu, M.H, Griffin, K.J, Stout, C.D, Johnson, E.F. | | 登録日 | 2005-03-02 | | 公開日 | 2005-08-16 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structures of human microsomal cytochrome P450 2A6 complexed with coumarin and methoxsalen
Nat.Struct.Mol.Biol., 12, 2005
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1Z11
 | | Crystal Structure of Human Microsomal P450 2A6 with Methoxsalen Bound | | 分子名称: | METHOXSALEN, PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450, ... | | 著者 | Yano, J.K, Hsu, M.H, Griffin, K.J, Stout, C.D, Johnson, E.F. | | 登録日 | 2005-03-02 | | 公開日 | 2005-08-16 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structures of human microsomal cytochrome P450 2A6 complexed with coumarin and methoxsalen
Nat.Struct.Mol.Biol., 12, 2005
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1TQN
 | | Crystal Structure of Human Microsomal P450 3A4 | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450 3A4 | | 著者 | Yano, J.K, Wester, M.R, Schoch, G.A, Griffin, K.J, Stout, C.D, Johnson, E.F. | | 登録日 | 2004-06-17 | | 公開日 | 2004-07-27 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | The Structure of Human Microsomal Cytochrome P450 3A4 Determined by X-ray Crystallography to 2.05-A Resolution
J.Biol.Chem., 279, 2004
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1F4U
 | | THERMOPHILIC P450: CYP119 FROM SULFOLOBUS SOLFACTARICUS | | 分子名称: | CYTOCHROME P450 119, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Yano, J.K, Koo, L.S, Schuller, D.J, Li, H, Ortiz de Montellano, P.R, Poulos, T.L. | | 登録日 | 2000-06-09 | | 公開日 | 2000-10-23 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Crystal structure of a thermophilic cytochrome P450 from the archaeon Sulfolobus solfataricus.
J.Biol.Chem., 275, 2000
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1F4T
 | | THERMOPHILIC P450: CYP119 FROM SULFOLOBUS SOLFACTARICUS WITH 4-PHENYLIMIDAZOLE BOUND | | 分子名称: | 4-PHENYL-1H-IMIDAZOLE, CYTOCHROME P450 119, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Yano, J.K, Koo, L.S, Schuller, D.J, Li, H, Ortiz de Montellano, P.R, Poulos, T.L. | | 登録日 | 2000-06-09 | | 公開日 | 2000-10-23 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Crystal structure of a thermophilic cytochrome P450 from the archaeon Sulfolobus solfataricus.
J.Biol.Chem., 275, 2000
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2FDW
 | | Crystal Structure Of Human Microsomal P450 2A6 with the inhibitor (5-(Pyridin-3-yl)furan-2-yl)methanamine bound | | 分子名称: | (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, Cytochrome P450 2A6, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Yano, J.K, Stout, C.D, Johnson, E.F. | | 登録日 | 2005-12-14 | | 公開日 | 2006-11-28 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
J.Med.Chem., 49, 2006
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2FDU
 | | Microsomal P450 2A6 with the inhibitor N,N-Dimethyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound | | 分子名称: | Cytochrome P450 2A6, N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Yano, J.K, Stout, C.D, Johnson, E.F. | | 登録日 | 2005-12-14 | | 公開日 | 2006-11-28 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
J.Med.Chem., 49, 2006
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2FDV
 | | Microsomal P450 2A6 with the inhibitor N-Methyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound | | 分子名称: | 1,2-ETHANEDIOL, Cytochrome P450 2A6, N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, ... | | 著者 | Yano, J.K, Stout, C.D, Johnson, E.F. | | 登録日 | 2005-12-14 | | 公開日 | 2006-11-28 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
J.Med.Chem., 49, 2006
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7UP7
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak) | | 分子名称: | (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide, Ribosomal protein S6 kinase alpha-5 | | 著者 | Yano, J.K, Abendroth, J, Hall, A. | | 登録日 | 2022-04-14 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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5TR6
 | | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | | 分子名称: | 1,2-ETHANEDIOL, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one, Tyrosine-protein kinase SYK | | 著者 | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | | 登録日 | 2016-10-25 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016
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5TT7
 | | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | | 分子名称: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one, Tyrosine-protein kinase SYK | | 著者 | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | | 登録日 | 2016-11-01 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016
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4OW3
 | | Thermolysin structure determined by free-electron laser | | 分子名称: | CALCIUM ION, Thermolysin, ZINC ION | | 著者 | Hattne, J, Echols, N, Tran, R, Kern, J, Gildea, R.J, Brewster, A.S, Alonso-Mori, R, Glockner, C, Hellmich, J, Laksmono, H, Sierra, R.G, Lassalle-Kaiser, B, Lampe, A, Han, G, Gul, S, DiFiore, D, Milathianaki, D, Fry, A.R, Miahnahri, A, White, W.E, Schafer, D.W, Seibert, M.M, Koglin, J.E, Sokaras, D, Weng, T.-C, Sellberg, J, Latimer, M.J, Glatzel, P, Zwart, P.H, Grosse-Kunstleve, R.W, Bogan, M.J, Messerschmidt, M, Williams, G.J, Boutet, S, Messinger, J, Zouni, A, Yano, J, Bergmann, U, Yachandra, V.K, Adams, P.D, Sauter, N.K. | | 登録日 | 2014-01-30 | | 公開日 | 2014-03-12 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers.
Nat.Methods, 11, 2014
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