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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2WHR
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![BU of 2whr by Molmil](/molmil-images/mine/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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2XUF
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![BU of 2xuf by Molmil](/molmil-images/mine/2xuf) | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 ANTI COMPLEX (1 MTH) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-19 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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2HA4
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![BU of 2ha4 by Molmil](/molmil-images/mine/2ha4) | Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with acetylcholine | Descriptor: | ACETATE ION, ACETYLCHOLINE, Acetylcholinesterase, ... | Authors: | Bourne, Y, Radic, Z, Sulzenbacher, G, Kim, E, Taylor, P, Marchot, P. | Deposit date: | 2006-06-12 | Release date: | 2006-07-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Substrate and product trafficking through the active center gorge of acetylcholinesterase analyzed by crystallography and equilibrium binding J.Biol.Chem., 281, 2006
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2JGL
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![BU of 2jgl by Molmil](/molmil-images/mine/2jgl) | Crystal structure of mouse acetylcholinesterase inhibited by aged VX and sarin | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | Authors: | Hornberg, A, Tunemalm, A.-K, Ekstrom, F. | Deposit date: | 2007-02-13 | Release date: | 2007-04-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structures of Acetylcholinesterase in Complex with Organophosphorus Compounds Suggest that the Acyl Pocket Modulates the Aging Reaction by Precluding the Formation of the Trigonal Bipyramidal Transition State. Biochemistry, 46, 2007
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2WLS
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![BU of 2wls by Molmil](/molmil-images/mine/2wls) | 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
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2JGE
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![BU of 2jge by Molmil](/molmil-images/mine/2jge) | |
2JEZ
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![BU of 2jez by Molmil](/molmil-images/mine/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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5EHN
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![BU of 5ehn by Molmil](/molmil-images/mine/5ehn) | mAChE-syn TZ2PA5 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, Acetylcholinesterase, ... | Authors: | Bourne, Y, Marchot, P. | Deposit date: | 2015-10-28 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase. J.Am.Chem.Soc., 138, 2016
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3ZLT
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![BU of 3zlt by Molmil](/molmil-images/mine/3zlt) | 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
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2Y2U
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![BU of 2y2u by Molmil](/molmil-images/mine/2y2u) | 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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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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3ZLU
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![BU of 3zlu by Molmil](/molmil-images/mine/3zlu) | 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
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2XUG
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![BU of 2xug by Molmil](/molmil-images/mine/2xug) | Crystal structure of mAChE-Y337A-TZ2PA6 anti complex (1 wk) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-19 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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2XUI
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![BU of 2xui by Molmil](/molmil-images/mine/2xui) | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (1 WK) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-19 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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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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2XUJ
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![BU of 2xuj by Molmil](/molmil-images/mine/2xuj) | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (1 MTH) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-19 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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1Q83
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![BU of 1q83 by Molmil](/molmil-images/mine/1q83) | Crystal structure of the mouse acetylcholinesterase-TZ2PA6 syn complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, Acetylcholinesterase, ... | Authors: | Bourne, Y, Kolb, H.C, Radic, Z, Sharpless, K.B, Taylor, P, Marchot, P. | Deposit date: | 2003-08-20 | Release date: | 2004-02-10 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation. Proc.Natl.Acad.Sci.Usa, 101, 2004
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2XUH
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![BU of 2xuh by Molmil](/molmil-images/mine/2xuh) | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 ANTI COMPLEX (10 MTH) | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-19 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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2XUD
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![BU of 2xud by Molmil](/molmil-images/mine/2xud) | Crystal structure of the Y337A mutant of mouse acetylcholinesterase | Descriptor: | ACETATE ION, ACETYLCHOLINESTERASE, DECAMETHONIUM ION, ... | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-19 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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4A16
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![BU of 4a16 by Molmil](/molmil-images/mine/4a16) | Structure of mouse Acetylcholinesterase complex with Huprine derivative | Descriptor: | (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | Authors: | Carletti, E, Colletier, J.P, Nachon, F, Weik, M, Ronco, C, Jean, L, Renard, P.Y. | Deposit date: | 2011-09-14 | Release date: | 2012-03-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Huprine Derivatives as Sub-Nanomolar Human Acetylcholinesterase Inhibitors: From Rational Design to Validation by X-Ray Crystallography. Chemmedchem, 7, 2012
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2HA7
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![BU of 2ha7 by Molmil](/molmil-images/mine/2ha7) | Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with butyrylthiocholine | Descriptor: | 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM, 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, Acetylcholinesterase, ... | Authors: | Bourne, Y, Radic, Z, Sulzenbacher, G, Kim, E, Taylor, P, Marchot, P. | Deposit date: | 2006-06-12 | Release date: | 2006-07-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Substrate and product trafficking through the active center gorge of acetylcholinesterase analyzed by crystallography and equilibrium binding J.Biol.Chem., 281, 2006
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2JEY
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![BU of 2jey by Molmil](/molmil-images/mine/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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2WU3
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![BU of 2wu3 by Molmil](/molmil-images/mine/2wu3) | 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
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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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