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2Y2V
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BU of 2y2v by Molmil
Nonaged form of Mouse Acetylcholinesterase inhibited by sarin-Update
Descriptor: 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-ETHOXYETHANOL, ...
Authors:Akfur, C, Artursson, E, Ekstrom, F.
Deposit date:2010-12-16
Release date:2011-11-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Methylphosphonate Adducts of Acetylcholinesterase Investigated by Time Correlated Single Photon Counting and X-Ray Crystallography
To be Published
2Y2U
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BU of 2y2u by Molmil
Nonaged form of Mouse Acetylcholinesterase inhibited by VX-Update
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ACETYLCHOLINESTERASE, ...
Authors:Akfur, C, Artursson, E, Ekstrom, F.
Deposit date:2010-12-16
Release date:2011-11-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Methylphosphonate Adducts of Acetylcholinesterase Investigated by Time Correlated Single Photon Counting and X-Ray Crystallography
To be Published
7AMD
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BU of 7amd by Molmil
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
5OV9
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BU of 5ov9 by Molmil
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
2C0Q
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BU of 2c0q by Molmil
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
2C0P
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BU of 2c0p by Molmil
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
5FPP
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BU of 5fpp by Molmil
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
5FPQ
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BU of 5fpq by Molmil
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
2GYW
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BU of 2gyw by Molmil
Crystal Structure of Mus musculus Acetylcholinesterase in Complex with Obidoxime
Descriptor: 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
Authors:Pang, Y.P, Boman, M, Artursson, E, Akfur, C, Lundberg, S.
Deposit date:2006-05-10
Release date:2006-08-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structures of acetylcholinesterase in complex with HI-6, Ortho-7 and obidoxime: Structural basis for differences in the ability to reactivate tabun conjugates.
Biochem.Pharm., 72, 2006
2GYU
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BU of 2gyu by Molmil
Crystal structure of Mus musculus Acetylcholinesterase in complex with HI-6
Descriptor: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ...
Authors:Pang, Y.P, Boman, M, Artursson, E, Akfur, C, Lundberg, S.
Deposit date:2006-05-10
Release date:2006-08-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of acetylcholinesterase in complex with HI-6, Ortho-7 and obidoxime: Structural basis for differences in the ability to reactivate tabun conjugates.
Biochem.Pharm., 72, 2006
2GYV
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BU of 2gyv by Molmil
Crystal structure of Mus musculus Acetylcholinesterase in complex with Ortho-7
Descriptor: 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15-PENTAOXAHEPTADECANE, ...
Authors:Pang, Y.P, Boman, M, Artursson, E, Akfur, C, Lundberg, S.
Deposit date:2006-05-10
Release date:2006-08-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structures of acetylcholinesterase in complex with HI-6, Ortho-7 and obidoxime: Structural basis for differences in the ability to reactivate tabun conjugates.
Biochem.Pharm., 72, 2006
4BTL
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BU of 4btl by Molmil
Aromatic interactions in acetylcholinesterase-inhibitor complexes
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Qian, W, Engdahl, C, Berg, L, Ekstrom, F, Linusson, A.
Deposit date:2013-06-18
Release date:2013-09-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B83
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BU of 4b83 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-methoxy-benzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B80
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BU of 4b80 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-fluoro-phenyl)-methanesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
J. Med. Chem., 56, 2013
4B7Z
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BU of 4b7z by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B85
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BU of 4b85 by Molmil
Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B81
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BU of 4b81 by Molmil
Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide
Descriptor: 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B82
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BU of 4b82 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-2-fluoranyl-benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B84
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BU of 4b84 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-trifluoromethyl-benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15-PENTAOXAHEPTADECANE, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
3ZLT
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BU of 3zlt by Molmil
Crystal structure of acetylcholinesterase in complex with RVX
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
Authors:Artursson, E, Andersson, P.O, Akfur, C, Linusson, A, Borjegren, S, Ekstrom, F.
Deposit date:2013-02-04
Release date:2013-03-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Catalytic-Site Conformational Equilibrium in Nerve-Agent Adducts of Acetylcholinesterase; Possible Implications for the Hi-6 Antidote Substrate Specificity.
Biochem.Pharmacol., 85, 2013
3ZLU
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BU of 3zlu by Molmil
Crystal structure of mouse acetylcholinesterase in complex with cyclosarin
Descriptor: (2-hydroxyethoxy)acetaldehyde, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, ACETYLCHOLINESTERASE
Authors:Artursson, E, Andersson, P.O, Akfur, C, Linusson, A, Borjegren, S, Ekstrom, F.
Deposit date:2013-02-04
Release date:2013-03-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Catalytic-Site Conformational Equilibrium in Nerve-Agent Adducts of Acetylcholinesterase; Possible Implications for the Hi-6 Antidote Substrate Specificity.
Biochem.Pharmacol., 85, 2013
3ZLV
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BU of 3zlv by Molmil
Crystal structure of mouse acetylcholinesterase in complex with tabun and HI-6
Descriptor: (2-hydroxyethoxy)acetaldehyde, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ...
Authors:Artursson, E, Andersson, P.O, Akfur, C, Linusson, A, Borjegren, S, Ekstrom, F.
Deposit date:2013-02-04
Release date:2013-03-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Catalytic-Site Conformational Equilibrium in Nerve-Agent Adducts of Acetylcholinesterase; Possible Implications for the Hi-6 Antidote Substrate Specificity.
Biochem.Pharmacol., 85, 2013
7R3C
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BU of 7r3c by Molmil
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
7QYN
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BU of 7qyn by Molmil
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
7R0A
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BU of 7r0a by Molmil
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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