5KNJ
| Pseudokinase Domain of MLKL bound to Compound 1. | 分子名称: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein | 著者 | Marcotte, D.J. | 登録日 | 2016-06-28 | 公開日 | 2016-11-16 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis. Plos One, 11, 2016
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3GEN
| The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound | 分子名称: | 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane, Tyrosine-protein kinase BTK | 著者 | Marcotte, D.J, Liu, Y.T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F. | 登録日 | 2009-02-25 | 公開日 | 2010-01-19 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases. Protein Sci., 19, 2010
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5EJV
| RORy in complex with T090131718 and Coactivator peptide EBI96 | 分子名称: | EBI96 Coactivator Peptide, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.M. | 登録日 | 2015-11-02 | 公開日 | 2016-04-27 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Discovery of biaryls as ROR gamma inverse agonists by using structure-based design. Bioorg.Med.Chem.Lett., 26, 2016
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5ETH
| RORy in complex with inverse agonist 3. | 分子名称: | 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.M. | 登録日 | 2015-11-17 | 公開日 | 2016-04-27 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.803 Å) | 主引用文献 | Discovery of biaryls as ROR gamma inverse agonists by using structure-based design. Bioorg.Med.Chem.Lett., 26, 2016
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6AR4
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6NZM
| Brutons tyrosine kinase in complex with compound 50. | 分子名称: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | 著者 | Marcotte, D.J. | 登録日 | 2019-02-14 | 公開日 | 2019-06-12 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens. Bioorg.Med.Chem., 27, 2019
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3K54
| Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases. | 分子名称: | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Tyrosine-protein kinase BTK | 著者 | Marcotte, D.J, Liu, Y.-T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B.T, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F. | 登録日 | 2009-10-06 | 公開日 | 2010-01-19 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases. Protein Sci., 19, 2010
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5KO1
| Pseudokinase Domain of MLKL bound to Compound 4. | 分子名称: | Mixed lineage kinase domain-like protein, [(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate | 著者 | Marcotte, D.J. | 登録日 | 2016-06-29 | 公開日 | 2016-11-16 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis. Plos One, 11, 2016
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8U4W
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6BJO
| PICK1 PDZ domain in complex with the small molecule inhibitor BIO124. | 分子名称: | (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid, PRKCA-binding protein | 著者 | Marcotte, D.J. | 登録日 | 2017-11-06 | 公開日 | 2018-01-10 | 最終更新日 | 2018-02-28 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Lock and chop: A novel method for the generation of a PICK1 PDZ domain and piperidine-based inhibitor co-crystal structure. Protein Sci., 27, 2018
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6BJN
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6OYW
| ASK1 kinase domain in complex with Compound 11 | 分子名称: | (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase 5 | 著者 | Marcotte, D.J. | 登録日 | 2019-05-15 | 公開日 | 2019-11-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.603 Å) | 主引用文献 | Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors. J.Med.Chem., 62, 2019
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4XHK
| PIM1 kinase in complex with Compound 1s | 分子名称: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | 著者 | Marcotte, D.J, Silvian, L.F. | 登録日 | 2015-01-05 | 公開日 | 2015-02-11 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-based design of low-nanomolar PIM kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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6OYT
| ASK1 kinase domain in complex with GS-4997 | 分子名称: | 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide, ACETATE ION, Mitogen-activated protein kinase kinase kinase 5 | 著者 | Marcotte, D.J. | 登録日 | 2019-05-15 | 公開日 | 2019-11-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.824 Å) | 主引用文献 | Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors. J.Med.Chem., 62, 2019
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4X7Q
| PIM2 kinase in complex with Compound 1s | 分子名称: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-2 | 著者 | Marcotte, D.J, Silvian, L.F. | 登録日 | 2014-12-09 | 公開日 | 2015-02-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Structure-based design of low-nanomolar PIM kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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4ZJW
| RORgamma in complex with inverse agonist 16 | 分子名称: | 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-04-29 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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4ZJR
| RORgamma in complex with inverse agonist 48 | 分子名称: | 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-04-29 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.702 Å) | 主引用文献 | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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4ZOM
| RORgamma in complex with inverse agonist 4j. | 分子名称: | N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-05-06 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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5IXK
| RORgamma in complex with inverse agonist BIO399. | 分子名称: | N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2016-03-23 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand. Bmc Struct.Biol., 16, 2016
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5IZ0
| RORgamma in complex with agonist BIO592 and Coactivator EBI96 | 分子名称: | CHLORIDE ION, GLU-PHE-PRO-TYR-LEU-LEU-SER-LEU-LEU-GLY-GLU-VAL-SER-PRO-GLN, N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide, ... | 著者 | Marcotte, D.J. | 登録日 | 2016-03-24 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.635 Å) | 主引用文献 | Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand. Bmc Struct.Biol., 16, 2016
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6TYM
| KEAP1 Kelch domain in complex with Compound 9 | 分子名称: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Marcotte, D.J. | 登録日 | 2019-08-09 | 公開日 | 2020-01-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.422 Å) | 主引用文献 | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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6TYP
| KEAP1 Kelch domain in complex with Compound 2 | 分子名称: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | 著者 | Marcotte, D.J. | 登録日 | 2019-08-09 | 公開日 | 2020-01-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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6U0K
| TTBK2 kinase domain in complex with Compound 1 | 分子名称: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, GLYCEROL, PHOSPHATE ION, ... | 著者 | Marcotte, D.J, Chodaparambil, J.V. | 登録日 | 2019-08-14 | 公開日 | 2020-03-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.744 Å) | 主引用文献 | The crystal structure of the catalytic domain of tau tubulin kinase 2 in complex with a small-molecule inhibitor Acta Crystallogr.,Sect.F, 76, 2020
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4IQK
| Crystal structure of cpd 16 bound to Keap1 Kelch domain | 分子名称: | Kelch-like ECH-associated protein 1, N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide) | 著者 | Silvian, L, Marcotte, D. | 登録日 | 2013-01-11 | 公開日 | 2013-05-15 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. Bioorg.Med.Chem., 21, 2013
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3R21
| Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | 分子名称: | MAGNESIUM ION, N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | 著者 | Zhang, L, Fan, J, Chong, J.-H, Cesena, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | 登録日 | 2011-03-11 | 公開日 | 2011-08-10 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
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