6XYS
 
 | | Update of native acetylcholinesterase from Drosophila Melanogaster | | Descriptor: | ACETATE ION, Acetylcholinesterase, CHLORIDE ION, ... | | Authors: | Nachon, F, Sussman, J.L. | | Deposit date: | 2020-01-31 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | A Second Look at the Crystal Structures ofDrosophila melanogasterAcetylcholinesterase in Complex with Tacrine Derivatives Provides Insights Concerning Catalytic Intermediates and the Design of Specific Insecticides.
Molecules, 25, 2020
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8YMA
 | | CRYSTAL STRUCTURE OF A NOVEL PU PLASTIC DEGRADATION ENZYME FROM THERMAEROBACTER MARIANENSIS | | Descriptor: | Carboxylic ester hydrolase, SULFATE ION | | Authors: | Li, Z.S, Wang, H, Gao, J, Chen, Y.Y, Wei, H.L, Han, X, Wei, R, Bornscheuer, U.T, Liu, W.D. | | Deposit date: | 2024-03-08 | | Release date: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | CRYSTAL STRUCTURE OF A NOVEL PU PLASTIC DEGRADATION ENZYME FROM THERMAEROBACTER MARIANENSIS
To Be Published
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4W63
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Pesaresi, A, Samez, S, Lamba, D. | | Deposit date: | 2014-08-20 | | Release date: | 2015-09-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.
J.Med.Chem., 59, 2016
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5FUM
 | | Mus musculus acetylcholinesterase in complex with AL200 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Knutsson, S, Engdahl, C, Ekstrom, F, Linusson, A. | | Deposit date: | 2016-01-28 | | Release date: | 2016-09-21 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Selective Inhibitors Targeting Acetylcholinesterase 1 from Disease-Transmitting Mosquitoes.
J.Med.Chem., 17, 2016
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5YDJ
 | | Crystal structure of anopheles gambiae acetylcholinesterase in complex with PMSF | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Han, Q, Guan, H, Ding, H, Liao, C, Robinson, H, Li, J. | | Deposit date: | 2017-09-13 | | Release date: | 2018-03-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Crystal structures of acetylcholinesterase of the malaria vector Anopheles gambiae reveal a polymerization interface, ligand binding residues and post translational modifications
To Be Published
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8CGO
 | | Structure of human butyrylcholinesterase in complex with N-{[2-(benzyloxy)-3-methoxyphenyl]methyl}-N-[3-(2-fluorophenyl)propyl]cyclobutanamine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Pidany, F, Korabecny, J, Cahlikova, L, Nachon, F. | | Deposit date: | 2023-02-06 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Highly selective butyrylcholinesterase inhibitors related to Amaryllidaceae alkaloids - Design, synthesis, and biological evaluation.
Eur.J.Med.Chem., 252, 2023
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3RAR
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8ORC
 | | Mus Musculus Acetylcholinesterase in complex with AL237 | | Descriptor: | 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Ekstrom, F.E, Linusson, A. | | Deposit date: | 2023-04-13 | | Release date: | 2024-04-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Enzyme Dynamics Determine the Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes.
Acs Infect Dis., 10, 2024
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9EWU
 | | Crystal structure of human butyrylcholinesterase in complex with (2R,3S)-1-[(cyclopropylmethyl)amino]-3-[(9H-fluoren-9-yl)amino]-4-phenylbutan-2-ol | | Descriptor: | (2~{R},3~{S})-1-(cyclopropylmethylamino)-3-(9~{H}-fluoren-9-ylamino)-4-phenyl-butan-2-ol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Panek, D, Pasieka, A, Malawska, B, Nachon, F, Brazzolotto, X. | | Deposit date: | 2024-04-04 | | Release date: | 2025-02-05 | | Last modified: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Multifunctional, Fluorene-Based Modulator of Cholinergic and GABAergic Neurotransmission as a Novel Drug Candidate for Palliative Treatment of Alzheimer's Disease.
Angew.Chem.Int.Ed.Engl., 64, 2025
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6O4X
 | | Binary complex of native hAChE with 9-aminoacridine | | Descriptor: | 9-AMINOACRIDINE, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies.
Chem.Biol.Interact., 309, 2019
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6O5S
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9KWL
 | | hCES1A contently binding with compound F-3 at the catalytic pocket. | | Descriptor: | (1R)-1-(3,4-dichlorophenyl)-2,2,2-tris(fluoranyl)ethanol, Liver carboxylesterase 1, MAGNESIUM ION | | Authors: | Gai, C, Zhao, Q. | | Deposit date: | 2024-12-06 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | The study of halogen effect on the reactivity of the serine-targeting covalent warheads.
Front Chem, 12, 2024
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9KWM
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1ZGC
 | | Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex With an (RS)-Tacrine(10)-Hupyridone Inhibitor. | | Descriptor: | (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Haviv, H, Wong, D.M, Greenblatt, H.M, Carlier, P.R, Pang, Y.P, Silman, I, Sussman, J.L, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2005-04-21 | | Release date: | 2005-08-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Packing Mediates Enantioselective Ligand Recognition at the Peripheral Site of Acetylcholinesterase
J.Am.Chem.Soc., 127, 2005
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1ZGB
 | | Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex With an (R)-Tacrine(10)-Hupyridone Inhibitor. | | Descriptor: | (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Haviv, H, Wong, D.M, Greenblatt, H.M, Carlier, P.R, Pang, Y.P, Silman, I, Sussman, J.L, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2005-04-21 | | Release date: | 2005-08-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Packing Mediates Enantioselective Ligand Recognition at the Peripheral Site of Acetylcholinesterase
J.Am.Chem.Soc., 127, 2005
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6ZWI
 | | Human butyrylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | | Descriptor: | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Da Silva, O, Nachon, F, Dias, J, Brazzolotto, X. | | Deposit date: | 2020-07-28 | | Release date: | 2021-06-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases.
Antioxidants (Basel), 10, 2021
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6ZWE
 | | Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | | Descriptor: | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Da Silva, O, Dias, J, Nachon, F, Brazzolotto, X. | | Deposit date: | 2020-07-28 | | Release date: | 2021-06-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases.
Antioxidants (Basel), 10, 2021
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4EY6
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-galantamine | | Descriptor: | (-)-GALANTHAMINE, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cheung, J, Rudolph, M, Burshteyn, F, Cassidy, M, Gary, E, Love, J, Height, J, Franklin, M. | | Deposit date: | 2012-05-01 | | Release date: | 2012-10-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3983 Å) | | Cite: | Structures of human acetylcholinesterase in complex with pharmacologically important ligands.
J.Med.Chem., 55, 2012
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8WDM
 | | Crystal structure of a novel PU plastic degradation enzyme from Thermaerobacter marianensis | | Descriptor: | Carboxylic ester hydrolase | | Authors: | Li, Z.S, Wang, H, Gao, J, Chen, Y.Y, Wei, H.L, Li, Q, Han, X, Wei, R, Liu, W.D. | | Deposit date: | 2023-09-15 | | Release date: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of a novel PU plastic degradation enzyme from Thermaerobacter marianensis
To Be Published
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7MP4
 | | Crystal structure of Epiphyas postvittana antennal carboxylesterase 24 | | Descriptor: | Carboxylesterase-24, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Hamiaux, C, Carraher, C. | | Deposit date: | 2021-05-04 | | Release date: | 2022-05-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structure of an antennally-expressed carboxylesterase suggests lepidopteran odorant degrading enzymes are broadly tuned
Curr Res Insect Sci, 3, 2023
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5K5E
 | | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | De la Mora, E, Dighe, S.N, Deora, G.S, Ross, B.P, Nachon, F, Brazzolotto, X. | | Deposit date: | 2016-05-23 | | Release date: | 2016-07-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.
J.Med.Chem., 59, 2016
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2OGT
 | | Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.8 | | Descriptor: | GLYCEROL, IODIDE ION, Thermostable carboxylesterase Est50 | | Authors: | Liu, P, Ewis, H.E, Tai, P.C, Lu, C.D, Weber, I.T. | | Deposit date: | 2007-01-08 | | Release date: | 2007-02-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est55 and Its Activation of Prodrug CPT-11.
J.Mol.Biol., 367, 2007
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2OGS
 | | Crystal Structure of the GEOBACILLUS STEAROTHERMOPHILUS Carboxylesterase EST55 at pH 6.2 | | Descriptor: | IODIDE ION, Thermostable carboxylesterase Est50 | | Authors: | Liu, P, Ewis, H.E, Tai, P.C, Lu, C.D, Weber, I.T. | | Deposit date: | 2007-01-08 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est55 and Its Activation of Prodrug CPT-11.
J.Mol.Biol., 367, 2007
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8XRZ
 | | Crystal structure of a novel PU plastic degradation enzyme with ligand from Thermaerobacter marianensis | | Descriptor: | 4-oxidanylbutyl ~{N}-[4-[(4-aminophenyl)methyl]phenyl]carbamate, Carboxylic ester hydrolase, SULFATE ION | | Authors: | Li, Z.S, Wang, H, Zheng, Z.R, Cong, L, Chen, Y.Y, Han, X, Wei, R, Uwe, B, liu, W.D. | | Deposit date: | 2024-01-08 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal structure of a novel PU plastic degradation enzyme with ligand from Thermaerobacter marianensis
To Be Published
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4M0F
 | | Structure of human acetylcholinesterase in complex with territrem B | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cheung, J, Gary, E.N, Shiomi, K, Rosenberry, T.L. | | Deposit date: | 2013-08-01 | | Release date: | 2013-10-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Structures of human acetylcholinesterase bound to dihydrotanshinone I and territrem B show peripheral site flexibility.
ACS Med Chem Lett, 4, 2013
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