6OHD
 
 | | P38 in complex with T-3220137 | | 分子名称: | 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide, Mitogen-activated protein kinase 14 | | 著者 | Lane, W, Saikatendu, K. | | 登録日 | 2019-04-05 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]Pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 2.
Chemmedchem, 14, 2019
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7N3L
 | | Co-complex CYP46A1 with 0420 (compound 6) | | 分子名称: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | | 著者 | Lane, W, Yano, J. | | 登録日 | 2021-06-01 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.631 Å) | | 主引用文献 | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
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7N3M
 | | Co-complex CYP46A1 with 0431 (compound 17) | | 分子名称: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Lane, W, Yano, J. | | 登録日 | 2021-06-01 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.698 Å) | | 主引用文献 | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
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7N6F
 | | Co-complex CYP46A1 with compound 3f | | 分子名称: | (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ... | | 著者 | Lane, W, Gay, S.C. | | 登録日 | 2021-06-08 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H)
Eur.J.Med.Chem., 240, 2022
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7K41
 | | Bacterial O-GlcNAcase (OGA) with compound | | 分子名称: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | | 著者 | Lane, W, Tjhen, R, Snell, G, Sang, B. | | 登録日 | 2020-09-14 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
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4ZYO
 | | Crystal Structure of Human Integral Membrane Stearoyl-CoA Desaturase with Substrate | | 分子名称: | Acyl-CoA desaturase, DODECYL-BETA-D-MALTOSIDE, STEAROYL-COENZYME A, ... | | 著者 | Wang, H, Klein, M.G, Lane, W, Snell, G, Levin, I, Li, K, Zou, H, Sang, B.-C. | | 登録日 | 2015-05-21 | | 公開日 | 2015-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Crystal structure of human stearoyl-coenzyme A desaturase in complex with substrate.
Nat.Struct.Mol.Biol., 22, 2015
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8VQX
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7T4J
 | | Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788 | | 分子名称: | 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ... | | 著者 | Skene, R.J, Lane, W, Hu, Y. | | 登録日 | 2021-12-10 | | 公開日 | 2022-12-07 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Bioorg.Med.Chem.Lett., 80, 2022
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7T4I
 | | Crystal Structure of wild type EGFR in complex with TAK-788 | | 分子名称: | Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | 著者 | Skene, R.J, Lane, W. | | 登録日 | 2021-12-10 | | 公開日 | 2022-12-07 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Bioorg.Med.Chem.Lett., 80, 2022
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5X9O
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 1a | | 分子名称: | 1,2-ETHANEDIOL, 5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one, B-cell lymphoma 6 protein, ... | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-03-08 | | 公開日 | 2017-08-16 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design
Bioorg. Med. Chem., 25, 2017
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5X4N
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 4 | | 分子名称: | 1,2-ETHANEDIOL, 5-chloro-N4-phenylpyrimidine-2,4-diamine, B-cell lymphoma 6 protein | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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5X4O
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 5 | | 分子名称: | B-cell lymphoma 6 protein, N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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5X4M
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 1 | | 分子名称: | B-cell lymphoma 6 protein, N-phenyl-1,3,5-triazine-2,4-diamine | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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5X4Q
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 7 | | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein, ... | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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5X9P
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 5 | | 分子名称: | 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid, B-cell lymphoma 6 protein | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-03-08 | | 公開日 | 2017-08-16 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design
Bioorg. Med. Chem., 25, 2017
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5X4P
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 6 | | 分子名称: | 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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5B25
 | | Crystal structure of human PDE1B with inhibitor 3 | | 分子名称: | (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, GLYCEROL, ... | | 著者 | Ida, K, Lane, W, Snell, G, Sogabe, S. | | 登録日 | 2016-01-07 | | 公開日 | 2016-02-03 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of Potent and Selective Inhibitors of Phosphodiesterase 1 for the Treatment of Cognitive Impairment Associated with Neurodegenerative and Neuropsychiatric Diseases
J.Med.Chem., 59, 2016
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4PHU
 | | Crystal structure of Human GPR40 bound to allosteric agonist TAK-875 | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DIMETHYL SULFOXIDE, Free fatty acid receptor 1,Lysozyme, ... | | 著者 | Srivastava, A, Yano, J.K, Hirozane, Y, Kefala, G, Snell, G, Lane, W, Gruswitz, F, Ivetac, A, Aertgeerts, K, Nguyen, J, Jennings, A, Okada, K. | | 登録日 | 2014-05-07 | | 公開日 | 2014-07-16 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.332 Å) | | 主引用文献 | High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875.
Nature, 513, 2014
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2JKW
 | | Pseudoazurin M16F | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Yanagisawa, S, Crowley, P.B, Firbank, S.J, Lawler, A.T, Hunter, D.M, McFarlane, W, Li, C, Kohzuma, T, Banfield, M.J, Dennison, C. | | 登録日 | 2008-09-01 | | 公開日 | 2008-11-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Pi-Interaction Tuning of the Active Site Properties of Metalloproteins.
J.Am.Chem.Soc., 130, 2008
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6V06
 | | Crystal structure of Beta-2 glycoprotein I purified from plasma (pB2GPI) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-beta-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-glycoprotein 1, ... | | 著者 | Chen, Z, Ruben, E.A, Planer, W, Chinnaraj, M, Zuo, X, Pengo, V, Macor, P, Tedesco, F, Pozzi, N. | | 登録日 | 2019-11-18 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | The J-elongated conformation of beta2-glycoprotein I predominates in solution: implications for our understanding of antiphospholipid syndrome.
J.Biol.Chem., 295, 2020
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6V09
 | | Crystal structure of human recombinant Beta-2 glycoprotein I short tag (ST-B2GPI) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-glycoprotein 1, SULFATE ION, ... | | 著者 | Chen, Z, Ruben, E.A, Planer, W, Chinnaraj, M, Zuo, X, Pengo, V, Macor, P, Tedesco, F, Pozzi, N. | | 登録日 | 2019-11-18 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | | 主引用文献 | The J-elongated conformation of beta2-glycoprotein I predominates in solution: implications for our understanding of antiphospholipid syndrome.
J.Biol.Chem., 295, 2020
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6V08
 | | Crystal structure of human recombinant Beta-2 glycoprotein I (hrB2GPI) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-glycoprotein 1, SULFATE ION, ... | | 著者 | Chen, Z, Ruben, E.A, Planer, W, Chinnaraj, M, Zuo, X, Pengo, V, Macor, P, Tedesco, F, Pozzi, N. | | 登録日 | 2019-11-18 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | The J-elongated conformation of beta2-glycoprotein I predominates in solution: implications for our understanding of antiphospholipid syndrome.
J.Biol.Chem., 295, 2020
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7LS3
 | | Co-complex CYP46A1 with 8114 (3f) | | 分子名称: | (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Lane, W, Yano, J. | | 登録日 | 2021-02-17 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
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7LRL
 | | Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | | 分子名称: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | | 著者 | Lane, W, Yano, J. | | 登録日 | 2021-02-16 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.995 Å) | | 主引用文献 | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
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7LS4
 | | Co-complex CYP46A1 with 9129 (1b) | | 分子名称: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone | | 著者 | Lane, W, Yano, J. | | 登録日 | 2021-02-17 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
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