8GS3
 
 | | Cryo-EM structure of human Neuroligin 3 | | Descriptor: | Neuroligin-3 | | Authors: | Zhang, H, Zhang, Z, Hou, M. | | Deposit date: | 2022-09-04 | | Release date: | 2023-09-20 | | Last modified: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Expression and structural analysis of human neuroligin 2 and neuroligin 3 implicated in autism spectrum disorders.
Front Endocrinol, 13, 2022
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8S9J
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8CGO
 | | Structure of human butyrylcholinesterase in complex with N-{[2-(benzyloxy)-3-methoxyphenyl]methyl}-N-[3-(2-fluorophenyl)propyl]cyclobutanamine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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: | Brazzolotto, X, Pidany, F, Korabecny, J, Cahlikova, L, Nachon, F. | | Deposit date: | 2023-02-06 | | Release date: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Highly selective butyrylcholinesterase inhibitors related to Amaryllidaceae alkaloids - Design, synthesis, and biological evaluation.
Eur.J.Med.Chem., 252, 2023
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2ACK
 | | ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM, MONOCHROMATIC DATA | | Descriptor: | ACETYLCHOLINESTERASE, EDROPHONIUM ION | | Authors: | Raves, M.L, Sussman, J.L, Harel, M, Silman, I. | | Deposit date: | 1997-10-29 | | Release date: | 1998-02-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Static Laue diffraction studies on acetylcholinesterase.
Acta Crystallogr.,Sect.D, 54, 1998
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8ORC
 | | Mus Musculus Acetylcholinesterase in complex with AL237 | | Descriptor: | 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Ekstrom, F.E, Linusson, A. | | Deposit date: | 2023-04-13 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Enzyme Dynamics Determine Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes
To Be Published
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1HBJ
 | | X-ray Crystal structure of complex between Torpedo californica AChE and a reversible inhibitor, 4-Amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline | | Descriptor: | 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Greenblatt, H.M, Kryger, G, Lewis, T.L, Doucet, C, Viner, R, Silman, I, Sussman, J.L. | | Deposit date: | 2001-04-16 | | Release date: | 2001-09-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Structure-Based Design Approach to the Development of Novel, Reversible Ache Inhibitors
J.Med.Chem., 44, 2001
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1H22
 | | Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with (S,S)-(-)-bis(10)-hupyridone at 2.15A resolution | | Descriptor: | (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | | Authors: | Wong, D.M, Greenblatt, H.M, Carlier, P.R, Han, Y.-F, Pang, Y.-P, Silman, I, Sussman, J.L. | | Deposit date: | 2002-07-30 | | Release date: | 2002-12-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Acetylcholinesterase Complexed with Bivalent Ligands Related to Huperzine A: Experimental Evidence for Species-Dependent Protein-Ligand Complementarity
J.Am.Chem.Soc., 125, 2003
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4W63
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Pesaresi, A, Samez, S, Lamba, D. | | Deposit date: | 2014-08-20 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.
J.Med.Chem., 59, 2016
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4W1R
 | | KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 9.24 MGy TEMP 150K | | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 | | Authors: | Jackson, C.J, Carr, P.D, Weik, M, Huber, T, Meirelles, T, Correy, G. | | Deposit date: | 2014-08-14 | | Release date: | 2015-08-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography
Structure, 24, 2016
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8EOR
 | | Liver carboxylesterase 1 | | Descriptor: | ETHYL ACETATE, Liver carboxylesterase 1, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Zhang, Z, Yu, E. | | Deposit date: | 2022-10-04 | | Release date: | 2023-05-03 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.67 Å) | | Cite: | High-resolution structural-omics of human liver enzymes.
Cell Rep, 42, 2023
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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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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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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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8GS4
 | | Cryo-EM structure of human Neuroligin 2 | | Descriptor: | Neuroligin-2 | | Authors: | Zhang, H, Zhang, Z, Hou, M. | | Deposit date: | 2022-09-04 | | Release date: | 2023-03-01 | | Last modified: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Expression and structural analysis of human neuroligin 2 and neuroligin 3 implicated in autism spectrum disorders.
Front Endocrinol, 13, 2022
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6ZWI
 | | Human butyrylcholinesterase 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-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Da Silva, O, Nachon, F, Dias, J, Brazzolotto, X. | | Deposit date: | 2020-07-28 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases.
Antioxidants (Basel), 10, 2021
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6ZWE
 | | Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | | Descriptor: | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$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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3M3D
 | | Crystal structure of Acetylcholinesterase in complex with Xenon | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Behnen, J, Brumshtein, B, Toker, L, Silman, I, Sussman, J.L, Klebe, G, Heine, A. | | Deposit date: | 2010-03-09 | | Release date: | 2011-03-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Old acquantance rediscover; use of xenon/protein complexes as a generic tool for SAD phasing of inhouse data
To be Published
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7MP4
 | | Crystal structure of Epiphyas postvittana antennal carboxylesterase 24 | | Descriptor: | Carboxylesterase-24, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Hamiaux, C, Carraher, C. | | Deposit date: | 2021-05-04 | | Release date: | 2022-05-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structure of an antennally-expressed carboxylesterase suggests lepidopteran odorant degrading enzymes are broadly tuned
Curr Res Insect Sci, 3, 2023
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3RAR
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5FPP
 | | 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
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5FV4
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5FOQ
 | | 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
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4M0F
 | | Structure of human acetylcholinesterase in complex with territrem B | | 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: | Cheung, J, Gary, E.N, Shiomi, K, Rosenberry, T.L. | | Deposit date: | 2013-08-01 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Structures of human acetylcholinesterase bound to dihydrotanshinone I and territrem B show peripheral site flexibility.
ACS Med Chem Lett, 4, 2013
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4M0E
 | | Structure of human acetylcholinesterase in complex with dihydrotanshinone I | | 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: | Cheung, J, Gary, E.N, Shiomi, K, Rosenberry, T.L. | | Deposit date: | 2013-08-01 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of human acetylcholinesterase bound to dihydrotanshinone I and territrem B show peripheral site flexibility.
ACS Med Chem Lett, 4, 2013
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2OGS
 | | Crystal Structure of the GEOBACILLUS STEAROTHERMOPHILUS Carboxylesterase EST55 at pH 6.2 | | Descriptor: | IODIDE ION, Thermostable carboxylesterase Est50 | | Authors: | Liu, P, Ewis, H.E, Tai, P.C, Lu, C.D, Weber, I.T. | | Deposit date: | 2007-01-08 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est55 and Its Activation of Prodrug CPT-11.
J.Mol.Biol., 367, 2007
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