6ZQZ
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![BU of 6zqz by Molmil](/molmil-images/mine/6zqz) | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | Descriptor: | 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, ... | Authors: | Tresadern, G, Leonard, P.M. | Deposit date: | 2020-07-10 | Release date: | 2020-11-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | [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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6ZND
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![BU of 6znd by Molmil](/molmil-images/mine/6znd) | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | Descriptor: | 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, ... | Authors: | Tresadern, G, Leonard, P.M. | Deposit date: | 2020-07-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | [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
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![BU of 6ezf by Molmil](/molmil-images/mine/6ezf) | PDE2 in complex with molecule 5 | Descriptor: | 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol, GLYCEROL, MAGNESIUM ION, ... | Authors: | Tresadern, G, Perez-Benito, L, Keraenen, H, van Vlijmen, H. | Deposit date: | 2017-11-15 | Release date: | 2018-04-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation. Sci Rep, 8, 2018
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5CLM
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![BU of 5clm by Molmil](/molmil-images/mine/5clm) | 1,4-Oxazine BACE1 inhibitors | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | Authors: | 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. | Deposit date: | 2015-07-16 | Release date: | 2015-09-30 | Last modified: | 2015-11-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | 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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4D08
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![BU of 4d08 by Molmil](/molmil-images/mine/4d08) | PDE2a catalytic domain in complex with a brain penetrant inhibitor | Descriptor: | 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, ... | Authors: | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | Deposit date: | 2014-04-24 | Release date: | 2014-08-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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
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![BU of 4d09 by Molmil](/molmil-images/mine/4d09) | PDE2a catalytic domain in complex with a brain penetrant inhibitor | Descriptor: | CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, MAGNESIUM ION, ... | Authors: | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | Deposit date: | 2014-04-24 | Release date: | 2014-08-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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4TWD
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![BU of 4twd by Molmil](/molmil-images/mine/4twd) | X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with memantine | Descriptor: | Cys-loop ligand-gated ion channel, Memantine | Authors: | 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. | Deposit date: | 2014-06-30 | Release date: | 2014-09-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | 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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4TWH
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![BU of 4twh by Molmil](/molmil-images/mine/4twh) | X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) mutant F16'S | Descriptor: | Cys-loop ligand-gated ion channel | Authors: | 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. | Deposit date: | 2014-06-30 | Release date: | 2014-09-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | 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
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![BU of 4twf by Molmil](/molmil-images/mine/4twf) | X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with bromomemantine | Descriptor: | Bromomemantine, Cys-loop ligand-gated ion channel | Authors: | 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. | Deposit date: | 2014-06-30 | Release date: | 2014-09-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.901 Å) | Cite: | 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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8E76
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![BU of 8e76 by Molmil](/molmil-images/mine/8e76) | Cryo-EM structure of Apo form ME3 | Descriptor: | NADP-dependent malic enzyme, mitochondrial | Authors: | 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. | Deposit date: | 2022-08-23 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.51 Å) | Cite: | 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
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![BU of 8e8o by Molmil](/molmil-images/mine/8e8o) | Cryo-EM structure of human ME3 in the presence of citrate | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, mitochondrial | Authors: | 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. | Deposit date: | 2022-08-25 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | 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
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![BU of 8e78 by Molmil](/molmil-images/mine/8e78) | Cryo-EM structure of human ME3 in the presence of citrate | Descriptor: | NADP-dependent malic enzyme, mitochondrial | Authors: | 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. | Deposit date: | 2022-08-23 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
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5AFH
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![BU of 5afh by Molmil](/molmil-images/mine/5afh) | alpha7-AChBP in complex with lobeline | Descriptor: | 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, ... | Authors: | 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. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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
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![BU of 5afl by Molmil](/molmil-images/mine/5afl) | alpha7-AChBP in complex with lobeline and fragment 3 | Descriptor: | 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, ... | Authors: | 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. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.385 Å) | Cite: | 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
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![BU of 5afk by Molmil](/molmil-images/mine/5afk) | alpha7-AChBP in complex with lobeline and fragment 2 | Descriptor: | 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, ... | Authors: | 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. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.381 Å) | Cite: | 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
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![BU of 5afn by Molmil](/molmil-images/mine/5afn) | alpha7-AChBP in complex with lobeline and fragment 5 | Descriptor: | (4R)-4-(2-phenylethyl)pyrrolidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, ... | Authors: | 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. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.149 Å) | Cite: | 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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5AFJ
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![BU of 5afj by Molmil](/molmil-images/mine/5afj) | alpha7-AChBP in complex with lobeline and fragment 1 | Descriptor: | (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, ... | Authors: | 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. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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
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![BU of 5afm by Molmil](/molmil-images/mine/5afm) | alpha7-AChBP in complex with lobeline and fragment 4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide, ACETYLCHOLINE-BINDING PROTEIN, ... | Authors: | 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. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | 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
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![BU of 3u6a by Molmil](/molmil-images/mine/3u6a) | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | Descriptor: | 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 | Authors: | Spurlino, J.C, Alexander, R.S. | Deposit date: | 2011-10-12 | Release date: | 2011-11-09 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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6OD6
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![BU of 6od6 by Molmil](/molmil-images/mine/6od6) | Structure of BACE-1 in complex with Ligand 13 | Descriptor: | 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 | Authors: | Shaffer, P.L. | Deposit date: | 2019-03-26 | Release date: | 2019-09-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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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7KHS
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![BU of 7khs by Molmil](/molmil-images/mine/7khs) | OgOGA IN COMPLEX WITH LIGAND 55 | Descriptor: | 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, ... | Authors: | Shaffer, P.L. | Deposit date: | 2020-10-21 | Release date: | 2020-12-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. J.Med.Chem., 63, 2020
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7KHV
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![BU of 7khv by Molmil](/molmil-images/mine/7khv) | CpOGA IN COMPLEX WITH LIGAND 54 | Descriptor: | 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, ... | Authors: | Shaffer, P.L. | Deposit date: | 2020-10-22 | Release date: | 2020-12-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. J.Med.Chem., 63, 2020
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8EYO
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![BU of 8eyo by Molmil](/molmil-images/mine/8eyo) | Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 with NADP bound | Descriptor: | CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, ... | Authors: | 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. | Deposit date: | 2022-10-28 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | 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
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![BU of 8eyn by Molmil](/molmil-images/mine/8eyn) | Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 in Apo Form | Descriptor: | CITRIC ACID, NADP-dependent malic enzyme, mitochondrial | Authors: | 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. | Deposit date: | 2022-10-28 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer. Heliyon, 8, 2022
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