6NTG
 
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234 in Complex with Reactivator, HI-6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ... | | Authors: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | | Deposit date: | 2019-01-29 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.652 Å) | | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents
To Be Published
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7D9Q
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Liu, Q.F, Yin, W.C. | | Deposit date: | 2020-10-14 | | Release date: | 2021-08-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
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6NTN
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-230 in Complex with the Reactivator, HI-6 | | Descriptor: | (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | | Deposit date: | 2019-01-29 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.697 Å) | | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents
To Be Published
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1B41
 | | HUMAN ACETYLCHOLINESTERASE COMPLEXED WITH FASCICULIN-II, GLYCOSYLATED PROTEIN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Kryger, G, Harel, M, Shafferman, A, Silman, I, Sussman, J.L. | | Deposit date: | 1999-01-05 | | Release date: | 2001-01-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structures of recombinant native and E202Q mutant human acetylcholinesterase complexed with the snake-venom toxin fasciculin-II.
Acta Crystallogr.,Sect.D, 56, 2000
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8DT4
 | | X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4) | | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | | Deposit date: | 2022-07-25 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Structure, 30, 2022
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7RB5
 | | Room temperature structure of hAChE in complex with substrate analog 4K-TMA | | Descriptor: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2021-07-05 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
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6O5R
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5HF8
 | | Crystal structure of human acetylcholinesterase in complex with paraoxon (alternative acyl loop conformation) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Franklin, M.F, Rudolph, M.J, Ginter, C, Cassidy, M.S, Cheung, J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of paraoxon-inhibited human acetylcholinesterase reveal perturbations of the acyl loop and the dimer interface.
Proteins, 84, 2016
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6O5S
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8DT2
 | | X-ray structure of human acetylcholinesterase inhibited by paraoxon (POX-hAChE) | | Descriptor: | Acetylcholinesterase, DIETHYL PHOSPHONATE, DIMETHYL SULFOXIDE, ... | | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | | Deposit date: | 2022-07-25 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Structure, 30, 2022
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7D9P
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Liu, Q.F, Yin, W.C. | | Deposit date: | 2020-10-14 | | Release date: | 2021-08-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
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7XN1
 | | Crystal structure of human acetylcholinesterase in complex with tacrine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Acetylcholinesterase, ... | | Authors: | Dileep, K.V, Ihara, K, Mishima-Tsumagari, C, Kukimoto-Niino, M, Yonemochi, M, Hanada, K, Shirouzu, M, Zhang, K.Y.J. | | Deposit date: | 2022-04-27 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal structure of human acetylcholinesterase in complex with tacrine: Implications for drug discovery
Int.J.Biol.Macromol., 210, 2022
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8AEV
 | | Human acetylcholinesterase in complex with N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium | | Descriptor: | 1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nachon, F, Dias, J, Brazzolotto, X. | | Deposit date: | 2022-07-13 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.
Chembiochem, 23, 2022
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4PQE
 | | Crystal Structure of Human Acetylcholinesterase | | Descriptor: | Acetylcholinesterase | | Authors: | Dym, O, Unger, T, Toker, L, Silman, I, Sussman, J.L, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2014-03-02 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of Human Acetylcholinesterase
To be Published
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1F8U
 | | CRYSTAL STRUCTURE OF MUTANT E202Q OF HUMAN ACETYLCHOLINESTERASE COMPLEXED WITH GREEN MAMBA VENOM PEPTIDE FASCICULIN-II | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, FASCICULIN II | | Authors: | Kryger, G, Harel, M, Shafferman, A, Silman, I, Sussman, J.L. | | Deposit date: | 2000-07-05 | | Release date: | 2001-01-17 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of recombinant native and E202Q mutant human acetylcholinesterase complexed with the snake-venom toxin fasciculin-II.
Acta Crystallogr.,Sect.D, 56, 2000
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2X8B
 | | Crystal structure of human acetylcholinesterase inhibited by aged tabun and complexed with fasciculin-II | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETHYLCHOLINESTERASE, CHLORIDE ION, ... | | Authors: | Carletti, E, Colletier, J.P, Nachon, F. | | Deposit date: | 2010-03-08 | | Release date: | 2010-04-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural evidence that human acetylcholinesterase inhibited by tabun ages through O-dealkylation.
J. Med. Chem., 53, 2010
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7P1N
 | | Crystal structure of human acetylcholinesterase in complex with (2R,3R,4S,5S,6R)-2-{4-[1-(4-{5-hydroxy-6-[(E)-(hydroxyimino)methyl]pyridin-2-yl}butyl)-1H-1,2,3-triazol-4-yl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol oxime | | Descriptor: | (2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Da Silva, O, Dias, J, Nachon, F. | | Deposit date: | 2021-07-02 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning.
J.Med.Chem., 65, 2022
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6ZWE
 | | Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | | Descriptor: | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Da Silva, O, Dias, J, Nachon, F, Brazzolotto, X. | | Deposit date: | 2020-07-28 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases.
Antioxidants (Basel), 10, 2021
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6U3P
 | | Binary complex of native hAChE with oxime reactivator LG-703 | | Descriptor: | (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide], Acetylcholinesterase, DIMETHYL SULFOXIDE | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-22 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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8AEN
 | | Human acetylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Nachon, F, Dias, J, Brazzolotto, X. | | Deposit date: | 2022-07-13 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.
Chembiochem, 23, 2022
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7P1P
 | | Crystal structure of human acetylcholinesterase in complex with (E)-3-hydroxy-6-(3-(4-(4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)propyl)picolinaldehyde oxime | | Descriptor: | (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Ophelie, D.S, Jose, D, Florian, N. | | Deposit date: | 2021-07-02 | | Release date: | 2021-12-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning.
J.Med.Chem., 65, 2022
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6F25
 | | Crystal structure of human acetylcholinesterase in complex with C35. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dias, J, Nachon, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-12-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.05199647 Å) | | Cite: | New evidence for dual binding site inhibitors of acetylcholinesterase as improved drugs for treatment of Alzheimer's disease.
Neuropharmacology, 155, 2019
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4BDT
 | | Human acetylcholinesterase in complex with huprine W and fasciculin 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, CHLORIDE ION, ... | | Authors: | Nachon, F, Carletti, E, Ronco, C, Trovaslet, M, Nicolet, Y, Jean, L, Renard, P.-Y. | | Deposit date: | 2012-10-06 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.104 Å) | | Cite: | Crystal structures of human cholinesterases in complex with huprine W and tacrine: elements of specificity for anti-Alzheimer's drugs targeting acetyl- and butyryl-cholinesterase.
Biochem. J., 453, 2013
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6O52
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3LII
 | | Recombinant human acetylcholinesterase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, SULFATE ION | | Authors: | Dvir, H, Rosenberry, T, Harel, M, Silman, I, Sussman, J. | | Deposit date: | 2010-01-25 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Acetylcholinesterase: From 3D structure to function.
Chem.Biol.Interact, 187, 2010
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