5H8H
 
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE3419 | | 分子名称: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, CALCIUM ION, ... | | 著者 | Wallweber, H.J.A, Lupardus, P.J. | | 登録日 | 2015-12-23 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5H8F
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5H8S
 | | Structure of the human GluA2 LBD in complex with GNE3419 | | 分子名称: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, CACODYLATE ION, GLUTAMIC ACID, ... | | 著者 | Wallweber, H.J.A, Lupardus, P.J. | | 登録日 | 2015-12-23 | | 公開日 | 2016-02-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.703 Å) | | 主引用文献 | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5I2N
 | | Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29) | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, GLUTAMIC ACID, ... | | 著者 | Wallweber, H.J.A, Lupardus, P.J. | | 登録日 | 2016-02-09 | | 公開日 | 2016-03-16 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016
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6TRO
 | | Crystal structure of the T-cell receptor GVY01 bound to HLA A2*01-GVYDGREHTV | | 分子名称: | Beta-2-microglobulin, MAGE-A4 peptide (amino acids 230-239), MHC class I antigen, ... | | 著者 | Coles, C.H, McMurran, C, Lloyd, A, Hibbert, L, Lupardus, P.J, Cole, D.K, Harper, S. | | 登録日 | 2019-12-19 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | T cell receptor interactions with human leukocyte antigen govern indirect peptide selectivity for the cancer testis antigen MAGE-A4.
J.Biol.Chem., 295, 2020
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6TRN
 | | Crystal structure of HLA A2*01-AVYDGREHTV | | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, MAGE-A4 peptide (amino acids 230-239) variant, ... | | 著者 | Coles, C.H, McMurran, C, Lloyd, A, Hibbert, L, Lupardus, P.J, Cole, D.K, Harper, S. | | 登録日 | 2019-12-19 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | T cell receptor interactions with human leukocyte antigen govern indirect peptide selectivity for the cancer testis antigen MAGE-A4.
J.Biol.Chem., 295, 2020
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6NW2
 | | Structure of human RIPK1 kinase domain in complex with compound 11 | | 分子名称: | (5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | 著者 | Fong, R, Lupardus, P.J. | | 登録日 | 2019-02-05 | | 公開日 | 2019-05-01 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Potent and selective inhibitors of receptor-interacting protein kinase 1 that lack an aromatic back pocket group.
Bioorg.Med.Chem.Lett., 29, 2019
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6O94
 | | Structure of the IRAK4 kinase domain with compound 17 | | 分子名称: | CALCIUM ION, Interleukin-1 receptor-associated kinase 4, N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | | 著者 | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | | 登録日 | 2019-03-13 | | 公開日 | 2019-05-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
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6O9D
 | | Structure of the IRAK4 kinase domain with compound 5 | | 分子名称: | Interleukin-1 receptor-associated kinase 4, N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | | 著者 | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | | 登録日 | 2019-03-13 | | 公開日 | 2019-05-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
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6O8U
 | | Crystal structure of IRAK4 in complex with compound 23 | | 分子名称: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, ... | | 著者 | Kiefer, J.R, Yu, C, Drobnick, J, Bryan, M.C, Lupardus, P.J. | | 登録日 | 2019-03-12 | | 公開日 | 2019-05-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
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6O95
 | | Structure of the IRAK4 kinase domain with compound 41 | | 分子名称: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION | | 著者 | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | | 登録日 | 2019-03-13 | | 公開日 | 2019-05-22 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
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6UYA
 | | Crystal structure of Compound 19 bound to IRAK4 | | 分子名称: | Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION | | 著者 | Kiefer, J.R, Bryan, M.C, Lupardus, P.J, Zarrin, A.A, Rajapaksa, N.S, Gobbi, A, Drobnick, J, Kolesnikov, A, Liang, J, Do, S. | | 登録日 | 2019-11-12 | | 公開日 | 2019-11-20 | | 最終更新日 | 2020-04-01 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity.
Acs Med.Chem.Lett., 11, 2020
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6NYH
 | | Structure of human RIPK1 kinase domain in complex with GNE684 | | 分子名称: | (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1 | | 著者 | Fong, R, Lupardus, P.J. | | 登録日 | 2019-02-11 | | 公開日 | 2019-05-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | RIP1 inhibition blocks inflammatory diseases but not tumor growth or metastases.
Cell Death Differ., 27, 2020
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4PO6
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5KDT
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE0723 | | 分子名称: | (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, ACETATE ION, GLUTAMIC ACID, ... | | 著者 | Wallweber, H.J.A, Lupardus, P.J. | | 登録日 | 2016-06-08 | | 公開日 | 2016-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J. Med. Chem., 59, 2016
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5KCJ
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE6901 | | 分子名称: | 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, GLUTAMIC ACID, ... | | 著者 | Wallweber, H.J.A, Lupardus, P.J. | | 登録日 | 2016-06-06 | | 公開日 | 2016-07-13 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5IXI
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5TPA
 | | Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500) | | 分子名称: | (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile, GLUTAMIC ACID, GLYCINE, ... | | 著者 | Wallweber, H.J.A, Lupardus, P.J. | | 登録日 | 2016-10-20 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
ACS Med Chem Lett, 8, 2017
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5TP9
 | | Structure of the human GluN1/GluN2A LBD in complex with compound 2 (GNE9178) | | 分子名称: | 7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, ACETATE ION, CALCIUM ION, ... | | 著者 | Wallweber, H.J.A, Lupardus, P.J. | | 登録日 | 2016-10-20 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
ACS Med Chem Lett, 8, 2017
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4K6Z
 | | The Jak1 kinase domain in complex with compound 37 | | 分子名称: | (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile, Tyrosine-protein kinase JAK1 | | 著者 | Fong, R, Lupardus, P.J. | | 登録日 | 2013-04-16 | | 公開日 | 2013-10-02 | | 最終更新日 | 2013-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | | 主引用文献 | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4LY1
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6DWA
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6DWC
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6DW2
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6DWI
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