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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
2WHR
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BU of 2whr by Molmil
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
2WHP
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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
2WHQ
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BU of 2whq by Molmil
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
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
7R02
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BU of 7r02 by Molmil
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
7R4E
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BU of 7r4e by Molmil
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
7R2F
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BU of 7r2f by Molmil
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
6FSE
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BU of 6fse by Molmil
Mus musculus acetylcholinesterase in complex with 1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)ethanone dihydrochloride (15)
Descriptor: 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone, 2-(2-METHOXYETHOXY)ETHANOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ...
Authors:Knutsson, S, Engdahl, C, Kumari, R, Kindahl, T, Forsgren, N, Lindgren, C, Kitur, S, Kamau, L, Ekstrom, F, Linusson, A.
Deposit date:2018-02-19
Release date:2018-10-31
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.
J.Med.Chem., 61, 2018
6TD2
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BU of 6td2 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-(diethylamino)ethyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Forsgren, N, Ekstrom, F.
Deposit date:2019-11-07
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Physical Mechanisms Governing Substituent Effects on Arene-Arene Interactions in a Protein Milieu.
J.Phys.Chem.B, 124, 2020
3DL4
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BU of 3dl4 by Molmil
Non-Aged Form of Mouse Acetylcholinesterase Inhibited by Tabun- Update
Descriptor: Acetylcholinesterase, HEXAETHYLENE GLYCOL
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
3DL7
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BU of 3dl7 by Molmil
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
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
5FOQ
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BU of 5foq by Molmil
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
6FSD
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BU of 6fsd by Molmil
Mus musculus acetylcholinesterase in complex with 2-(4-Biphenylyloxy)-N-[3-(1-piperidinyl)propyl]-acetamide hydrochloride (10)
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide, ...
Authors:Knutsson, S, Engdahl, C, Kumari, R, Kindahl, T, Forsgren, N, Lindgren, C, Kitur, S, Kamau, L, Ekstrom, F, Linusson, A.
Deposit date:2018-02-19
Release date:2018-10-31
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.
J.Med.Chem., 61, 2018
4ARB
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BU of 4arb by Molmil
Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ACETYLCHOLINESTERASE, ...
Authors:Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A.
Deposit date:2012-04-23
Release date:2012-11-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
4ARA
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BU of 4ara by Molmil
Mus musculus Acetylcholinesterase in complex with (R)-C5685 at 2.5 A resolution.
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ...
Authors:Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A.
Deposit date:2012-04-23
Release date:2012-11-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
2WU3
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BU of 2wu3 by Molmil
CRYSTAL STRUCTURE OF MOUSE ACETYLCHOLINESTERASE IN COMPLEX WITH FENAMIPHOS AND 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:Hornberg, A, Artursson, E, Warme, R, Pang, Y.-P, Ekstrom, F.
Deposit date:2009-09-28
Release date:2009-10-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of Oxime-Bound Fenamiphos-Acetylcholinesterases: Reactivation Involving Flipping of the His447 Ring to Form a Reactive Glu334-His447-Oxime Triad.
Biochem.Pharm., 79, 2010
2WLS
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BU of 2wls by Molmil
Crystal structure of Mus musculus Acetylcholinesterase in complex with AMTS13
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
Authors:Pang, Y.P, Ekstrom, F, Polsinelli, G.A, Gao, Y, Rana, S, Hua, D.H, Andersson, B, Andersson, P.O, Peng, L, Singh, S.K, Mishra, R.K, Zhu, K.Y, Fallon, A.M, Ragsdale, D.W, Brimijoin, S.
Deposit date:2009-06-25
Release date:2009-09-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Selective and Irreversible Inhibitors of Mosquito Acetylcholinesterases for Controlling Malaria and Other Mosquito-Borne Diseases.
Plos One, 4, 2009
2WU4
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BU of 2wu4 by Molmil
CRYSTAL STRUCTURE OF MOUSE ACETYLCHOLINESTERASE IN COMPLEX WITH FENAMIPHOS AND ORTHO-7
Descriptor: 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
Authors:Hornberg, A, Artursson, E, Warme, R, Pang, Y.-P, Ekstrom, F.
Deposit date:2009-09-28
Release date:2009-10-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structures of Oxime-Bound Fenamiphos-Acetylcholinesterases: Reactivation Involving Flipping of the His447 Ring to Form a Reactive Glu334-His447-Oxime Triad.
Biochem.Pharm., 79, 2010
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

 

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