6TD2
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![BU of 6td2 by Molmil](/molmil-images/mine/6td2) | |
7QYN
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![BU of 7qyn by Molmil](/molmil-images/mine/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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7R0A
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![BU of 7r0a by Molmil](/molmil-images/mine/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
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![BU of 7r02 by Molmil](/molmil-images/mine/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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7R4E
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![BU of 7r4e by Molmil](/molmil-images/mine/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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7R3C
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![BU of 7r3c by Molmil](/molmil-images/mine/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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7R2F
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![BU of 7r2f by Molmil](/molmil-images/mine/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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2WD6
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![BU of 2wd6 by Molmil](/molmil-images/mine/2wd6) | |
2WZA
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![BU of 2wza by Molmil](/molmil-images/mine/2wza) | |
2WQS
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![BU of 2wqs by Molmil](/molmil-images/mine/2wqs) | |
2WOY
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![BU of 2woy by Molmil](/molmil-images/mine/2woy) | |
7AMD
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![BU of 7amd by Molmil](/molmil-images/mine/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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6FSE
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![BU of 6fse by Molmil](/molmil-images/mine/6fse) | 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
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6FSD
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![BU of 6fsd by Molmil](/molmil-images/mine/6fsd) | 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
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4B83
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![BU of 4b83 by Molmil](/molmil-images/mine/4b83) | 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
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7QB4
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![BU of 7qb4 by Molmil](/molmil-images/mine/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
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![BU of 7qak by Molmil](/molmil-images/mine/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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4BTL
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![BU of 4btl by Molmil](/molmil-images/mine/4btl) | 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
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4B80
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![BU of 4b80 by Molmil](/molmil-images/mine/4b80) | 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
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4B7Z
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![BU of 4b7z by Molmil](/molmil-images/mine/4b7z) | 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
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4B85
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![BU of 4b85 by Molmil](/molmil-images/mine/4b85) | 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
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4B82
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![BU of 4b82 by Molmil](/molmil-images/mine/4b82) | 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
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4B81
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![BU of 4b81 by Molmil](/molmil-images/mine/4b81) | 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
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4B84
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![BU of 4b84 by Molmil](/molmil-images/mine/4b84) | 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
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