1O37
 
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | 分子名称: | 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE, BETA-TRYPSIN, CALCIUM ION | | 著者 | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | | 登録日 | 2003-03-06 | | 公開日 | 2003-09-02 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors.
J.Mol.Biol., 329, 2003
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1O3E
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | 分子名称: | 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE, BETA-TRYPSIN, CALCIUM ION, ... | | 著者 | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | | 登録日 | 2003-03-06 | | 公開日 | 2003-09-02 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors.
J.Mol.Biol., 329, 2003
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1O3O
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | 分子名称: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION | | 著者 | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | | 登録日 | 2003-03-06 | | 公開日 | 2003-09-02 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors.
J.Mol.Biol., 329, 2003
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6WKM
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8FWH
 | | Crystal structure of bivalent antibody Fab fragment of Anti-human LAG3 (22D2) | | 分子名称: | 1,2-ETHANEDIOL, Anti-human LAG3 (22D2) heavy chain, Anti-human LAG3 (22D2) light chain | | 著者 | Mishra, A.K, Agnihotri, P, Mariuzza, R.A. | | 登録日 | 2023-01-22 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.833 Å) | | 主引用文献 | CryoEM structure of a therapeutic antibody (favezelimab) bound to human LAG3 determined using a bivalent Fab as fiducial marker.
Structure, 31, 2023
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7N1E
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7N1C
 | | SARS-CoV-2 RLQ peptide-specific TCR pRLQ3 | | 分子名称: | pRLQ3 T cell receptor alpha chain, pRLQ3 T cell receptor beta chain | | 著者 | Wu, D, Mariuzza, R.A. | | 登録日 | 2021-05-27 | | 公開日 | 2021-07-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.881 Å) | | 主引用文献 | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N1A
 | | SARS-CoV-2 YLQ peptide binds to HLA-A2 | | 分子名称: | Beta-2-microglobulin, MHC class I antigen, A-2 alpha chain, ... | | 著者 | Wu, D, Mariuzza, R.A. | | 登録日 | 2021-05-27 | | 公開日 | 2021-07-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.065 Å) | | 主引用文献 | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N1B
 | | SARS-CoV-2 RLQ peptide binds to HLA-A2 | | 分子名称: | Beta-2-microglobulin, MHC class I antigen, A-2 alpha chain, ... | | 著者 | Wu, D, Mariuzza, R.A. | | 登録日 | 2021-05-27 | | 公開日 | 2021-07-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | | 主引用文献 | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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7N1F
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7N1D
 | | SARS-CoV-2 YLQ peptide-specific TCR pYLQ7 | | 分子名称: | pYLQ7 T cell receptor alpha chain, pYLQ7 T cell receptor beta chain | | 著者 | Wu, D, Mariuzza, R.A. | | 登録日 | 2021-05-27 | | 公開日 | 2021-07-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors.
Nat Commun, 13, 2022
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4HLE
 | | Compound 21 (1-alkyl-substituted 1,2,4-triazoles) | | 分子名称: | 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Murray, J.M, Rouge, L, Wu, P. | | 登録日 | 2012-10-16 | | 公開日 | 2013-01-09 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 23, 2013
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6NO9
 | | PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | 分子名称: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, GLYCEROL, PHOSPHATE ION, ... | | 著者 | Murray, J.M, Noland, C. | | 登録日 | 2019-01-15 | | 公開日 | 2019-02-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.712 Å) | | 主引用文献 | Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
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 | 2024-04-03 | | 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 | 2019-07-24 | | 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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6OQL
 | | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | | 分子名称: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | | 著者 | Murray, J.M. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.707 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
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 | 2024-04-03 | | 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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6OQI
 | | CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) | | 分子名称: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2 | | 著者 | Murray, J.M. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 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 | 2024-04-03 | | 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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6OQO
 | | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | | 分子名称: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | | 著者 | Murray, J.M, Boenig, G.D.L. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.977 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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4J6I
 | | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform | | 分子名称: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Murray, J.M, Rouge, L, Wu, P. | | 登録日 | 2013-02-11 | | 公開日 | 2013-08-28 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform.
Bioorg.Med.Chem.Lett., 23, 2013
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7SZR
 | | NIK bound to inhibitor G02792917 | | 分子名称: | 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | 著者 | Liau, N.P.D, Hymowitz, S.G. | | 登録日 | 2021-11-29 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
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5V80
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5V82
 | | PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine) | | 分子名称: | 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine, Serine/threonine-protein kinase pim-1 | | 著者 | Murray, J.M, Wallweber, H. | | 登録日 | 2017-03-21 | | 公開日 | 2017-05-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.888 Å) | | 主引用文献 | Discovery of 5-Azaindazole (GNE-955) as a Potent Pan-Pim Inhibitor with Optimized Bioavailability.
J. Med. Chem., 60, 2017
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8SR0
 | | CryoEM structure of a therapeutic antibody (favezelimab) bound to human LAG3 local refined | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Lymphocyte activation gene 3 protein, favezelimab Fab heavy chain, ... | | 著者 | Mishra, A.K, Shahid, S, Karade, S.S, Mariuzza, R.A. | | 登録日 | 2023-05-05 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | ELECTRON MICROSCOPY (3.53 Å) | | 主引用文献 | CryoEM structure of a therapeutic antibody (favezelimab) bound to human LAG3 determined using a bivalent Fab as fiducial marker.
Structure, 31, 2023
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