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 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Enzyme Dynamics Determine Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes
To Be Published
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7QB4
 | | Mus Musculus Acetylcholinesterase in complex with 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Ekstrom, F.J, Forsgren, N. | | Deposit date: | 2021-11-18 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.500011 Å) | | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures.
Acs Med.Chem.Lett., 13, 2022
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7QAK
 | | Mus Musculus Acetylcholinesterase in complex with 7-[(4-{[benzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one | | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Ekstrom, F.J, Forsgren, N. | | Deposit date: | 2021-11-17 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.60000324 Å) | | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures.
Acs Med.Chem.Lett., 13, 2022
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2C0Q
 | | non-aged form of mouse acetylcholinesterase inhibited by tabun | | Descriptor: | ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL, R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE | | Authors: | Ekstrom, F, Akfur, C, Tunemalm, A.-K, Lundberg, S. | | Deposit date: | 2005-09-07 | | Release date: | 2006-01-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Changes of Phenylalanine 338 and Histidine 447 Revealed by the Crystal Structures of Tabun-Inhibited Murine Acetylcholinesterase.
Biochemistry, 45, 2006
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2C0P
 | | Aged form of mouse acetylcholinesterase inhibited by tabun | | Descriptor: | ACETYLCHOLINESTERASE, ETHYL HYDROGEN PHOSPHONATE | | Authors: | Ekstrom, F, Akfur, C, Tunemalm, A.-K, Lundberg, S. | | Deposit date: | 2005-09-07 | | Release date: | 2006-01-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Changes of Phenylalanine 338 and Histidine 447 Revealed by the Crystal Structures of Tabun-Inhibited Murine Acetylcholinesterase.
Biochemistry, 45, 2006
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2WHP
 | | Crystal structure of acetylcholinesterase, phosphonylated by sarin and in complex with HI-6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Ekstrom, F, Hornberg, A, Artursson, E, Hammarstrom, L.G, Schneider, G, Pang, Y.P. | | Deposit date: | 2009-05-06 | | Release date: | 2009-06-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of Hi-6Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design.
Plos One, 4, 2009
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2WHQ
 | | Crystal structure of acetylcholinesterase, phosphonylated by sarin (aged) in complex with HI-6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Ekstrom, F, Hornberg, A, Artursson, E, Hammarstrom, L.G, Schneider, G, Pang, Y.P. | | Deposit date: | 2009-05-06 | | Release date: | 2009-06-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of Hi-6Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design.
Plos One, 4, 2009
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2WHR
 | | Crystal structure of acetylcholinesterase in complex with K027 | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Ekstrom, F, Hornberg, A, Artursson, E, Hammarstrom, L.-G, Schneider, G, Pang, Y.-P. | | Deposit date: | 2009-05-06 | | Release date: | 2009-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.545 Å) | | Cite: | Structure of Hi-6Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design.
Plos One, 4, 2009
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2JF0
 | | Mus musculus acetylcholinesterase in complex with tabun and Ortho-7 | | Descriptor: | 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | | Authors: | Ekstrom, F, Astot, C, Pang, Y.P. | | Deposit date: | 2007-01-25 | | Release date: | 2007-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes.
Clin.Pharmacol.Ther., 82, 2007
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2JEY
 | | Mus musculus acetylcholinesterase in complex with HLo-7 | | Descriptor: | 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | | Authors: | Ekstrom, F, Astot, C, Pang, Y.P. | | Deposit date: | 2007-01-25 | | Release date: | 2007-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes.
Clin.Pharmacol.Ther., 82, 2007
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2JEZ
 | | Mus musculus acetylcholinesterase in complex with tabun and HLo-7 | | Descriptor: | 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | | Authors: | Ekstrom, F, Astot, C, Pang, Y.P. | | Deposit date: | 2007-01-25 | | Release date: | 2007-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes.
Clin.Pharmacol.Ther., 82, 2007
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6TD2
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7AMD
 | | In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design | | Descriptor: | Choline O-acetyltransferase, SODIUM ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | | Authors: | Allgardsson, A, Ekstrom, F.J, Wiktelius, D, Bergstrom, T, Hoster, N, Akfur, C, Forsgren, N, Lejon, C, Hedenstrom, M, Linusson, A. | | Deposit date: | 2020-10-08 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5OV9
 | | Crystal structure of Acetylcholinesterase in complex with Crystal Violet | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-ETHOXYETHOXY)ETHANOL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Allgardsson, A, Andersson, C.D, Akfur, C, Worek, F, Linusson, A, Ekstrom, F. | | Deposit date: | 2017-08-28 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An Unusual Dimeric Inhibitor of Acetylcholinesterase: Cooperative Binding of Crystal Violet.
Molecules, 22, 2017
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5FPP
 | | Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6 | | Descriptor: | 2-(2-ETHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ... | | Authors: | Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F. | | Deposit date: | 2015-12-02 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5FPQ
 | | Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin. | | Descriptor: | ACETYLCHOLINESTERASE, PENTAETHYLENE GLYCOL | | Authors: | Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F. | | Deposit date: | 2015-12-02 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Proc.Natl.Acad.Sci.USA, 113, 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: | 2018-01-17 | | 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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7QYN
 | | Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-01-28 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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7R4E
 | | RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-02-08 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.00001168 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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7R2F
 | | Structure of tabun inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-02-04 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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7R3C
 | | VX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-02-07 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.40000415 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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7R0A
 | | Structure of sarin phosphonylated acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-02-01 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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7R02
 | | Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino)propyl)-4-methyl-3-nitrobenzamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-02-01 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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3DL7
 | | Aged Form of Mouse Acetylcholinesterase Inhibited by Tabun- Update | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, CHLORIDE ION, ... | | Authors: | Carletti, E, Li, H, Li, B, Ekstrom, F, Nicolet, Y, Loiodice, M, Gillon, E, Froment, M.T, Lockridge, O, Schopfer, L.M, Masson, P, Nachon, F. | | Deposit date: | 2008-06-26 | | Release date: | 2008-12-02 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aging of Cholinesterases Phosphylated by Tabun Proceeds through O-Dealkylation.
J.Am.Chem.Soc., 130, 2008
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5FOQ
 | | Acetylcholinesterase in complex with C7653 | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Berg, L, Mishra, B.K, Andersson, D.C, Ekstrom, F, Linusson, A. | | Deposit date: | 2015-11-25 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Nature of Activated Non-Classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes.
Chemistry, 22, 2016
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