6ZND
 
 | | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | | 分子名称: | MAGNESIUM ION, ZINC ION, [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone, ... | | 著者 | Tresadern, G, Leonard, P.M. | | 登録日 | 2020-07-06 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
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6ZQZ
 | | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | | 分子名称: | 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Tresadern, G, Leonard, P.M. | | 登録日 | 2020-07-10 | | 公開日 | 2020-11-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
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6EZF
 | | PDE2 in complex with molecule 5 | | 分子名称: | 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Tresadern, G, Perez-Benito, L, Keraenen, H, van Vlijmen, H. | | 登録日 | 2017-11-15 | | 公開日 | 2018-04-04 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.
Sci Rep, 8, 2018
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4TWD
 | | X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with memantine | | 分子名称: | Cys-loop ligand-gated ion channel, Memantine | | 著者 | Ulens, C, Spurny, R, Thompson, A.J, Alqazzaz, M, Debaveye, S, Lu, H, Price, K, Villalgordo, J.M, Tresadern, G, Lynch, J.W, Lummis, S.C.R. | | 登録日 | 2014-06-30 | | 公開日 | 2014-09-24 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine.
Structure, 22, 2014
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4D08
 | | PDE2a catalytic domain in complex with a brain penetrant inhibitor | | 分子名称: | 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline, CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, ... | | 著者 | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | | 登録日 | 2014-04-24 | | 公開日 | 2014-08-06 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014
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4D09
 | | PDE2a catalytic domain in complex with a brain penetrant inhibitor | | 分子名称: | CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, MAGNESIUM ION, ... | | 著者 | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | | 登録日 | 2014-04-24 | | 公開日 | 2014-08-06 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014
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4TWH
 | | X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) mutant F16'S | | 分子名称: | Cys-loop ligand-gated ion channel | | 著者 | Ulens, C, Spurny, R, Thompson, A.J, Alqazzaz, M, Debaveye, S, Lu, H, Price, K, Villalgordo, J.M, Tresadern, G, Lynch, J.W, Lummis, S.C.R. | | 登録日 | 2014-06-30 | | 公開日 | 2014-09-24 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.6 Å) | | 主引用文献 | The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine.
Structure, 22, 2014
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4TWF
 | | X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with bromomemantine | | 分子名称: | Bromomemantine, Cys-loop ligand-gated ion channel | | 著者 | Ulens, C, Spurny, R, Thompson, A.J, Alqazzaz, M, Debaveye, S, Lu, H, Price, K, Villalgordo, J.M, Tresadern, G, Lynch, J.W, Lummis, S.C.R. | | 登録日 | 2014-06-30 | | 公開日 | 2014-09-24 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.901 Å) | | 主引用文献 | The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine.
Structure, 22, 2014
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | 分子名称: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | 著者 | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | 登録日 | 2015-07-16 | | 公開日 | 2015-09-30 | | 最終更新日 | 2015-11-04 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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8E76
 | | Cryo-EM structure of Apo form ME3 | | 分子名称: | NADP-dependent malic enzyme, mitochondrial | | 著者 | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | | 登録日 | 2022-08-23 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (2.51 Å) | | 主引用文献 | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
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8E78
 | | Cryo-EM structure of human ME3 in the presence of citrate | | 分子名称: | NADP-dependent malic enzyme, mitochondrial | | 著者 | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | | 登録日 | 2022-08-23 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (2.77 Å) | | 主引用文献 | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
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8E8O
 | | Cryo-EM structure of human ME3 in the presence of citrate | | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, mitochondrial | | 著者 | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | | 登録日 | 2022-08-25 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (2.77 Å) | | 主引用文献 | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
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5AFJ
 | | alpha7-AChBP in complex with lobeline and fragment 1 | | 分子名称: | (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFH
 | | alpha7-AChBP in complex with lobeline | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFL
 | | alpha7-AChBP in complex with lobeline and fragment 3 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.385 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFK
 | | alpha7-AChBP in complex with lobeline and fragment 2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.381 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFN
 | | alpha7-AChBP in complex with lobeline and fragment 5 | | 分子名称: | (4R)-4-(2-phenylethyl)pyrrolidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.149 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFM
 | | alpha7-AChBP in complex with lobeline and fragment 4 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide, ACETYLCHOLINE-BINDING PROTEIN, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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3U6A
 | | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | | 分子名称: | Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION | | 著者 | Spurlino, J.C, Alexander, R.S. | | 登録日 | 2011-10-12 | | 公開日 | 2011-11-09 | | 最終更新日 | 2013-09-04 | | 実験手法 | X-RAY DIFFRACTION (2.199 Å) | | 主引用文献 | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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6OD6
 | | Structure of BACE-1 in complex with Ligand 13 | | 分子名称: | Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | 著者 | Shaffer, P.L. | | 登録日 | 2019-03-26 | | 公開日 | 2019-09-25 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads.
Acs Med.Chem.Lett., 10, 2019
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7KHV
 | | CpOGA IN COMPLEX WITH LIGAND 54 | | 分子名称: | CALCIUM ION, CHLORIDE ION, N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2020-10-22 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
J.Med.Chem., 63, 2020
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7KHS
 | | OgOGA IN COMPLEX WITH LIGAND 55 | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2020-10-21 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
J.Med.Chem., 63, 2020
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8EYO
 | | Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 with NADP bound | | 分子名称: | CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, ... | | 著者 | Shaffer, P.L, Grell, T.A.J, Mason, M, Thompson, A.A, Riley, D, Wagner, M.V, Steele, R, Ortiz-Meoz, R, Wadia, J, Sharma, S, Yu, X. | | 登録日 | 2022-10-28 | | 公開日 | 2023-02-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
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8EYN
 | | Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 in Apo Form | | 分子名称: | CITRIC ACID, NADP-dependent malic enzyme, mitochondrial | | 著者 | Shaffer, P.L, Grell, T.A.J, Mason, M, Thompson, A.A, Riley, D, Wagner, M.V, Steele, R, Ortiz-Meoz, R, Wadia, J, Sharma, S, Yu, X. | | 登録日 | 2022-10-28 | | 公開日 | 2023-02-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
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