1C2O
 
 | | ELECTROPHORUS ELECTRICUS ACETYLCHOLINESTERASE | | Descriptor: | ACETYLCHOLINESTERASE | | Authors: | Bourne, Y, Marchot, P. | | Deposit date: | 1999-07-26 | | Release date: | 2000-01-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (4.2 Å) | | Cite: | Conformational flexibility of the acetylcholinesterase tetramer suggested by x-ray crystallography.
J.Biol.Chem., 274, 1999
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6H0V
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7BO3
 | | Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine | | 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, Meden, A, Knez, D, Nachon, F, Gobec, S. | | Deposit date: | 2021-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
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7BO4
 | | Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol | | 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, Meden, A, Knez, D, Nachon, F, Gobec, S. | | Deposit date: | 2021-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
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6I0C
 | | Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | | Descriptor: | (2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F. | | Deposit date: | 2018-10-25 | | Release date: | 2019-03-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.675 Å) | | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease.
Eur.J.Med.Chem., 168, 2019
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6I0B
 | | Human butyrylcholinesterase in complex with the S enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | | Descriptor: | (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F. | | Deposit date: | 2018-10-25 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.384 Å) | | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease.
Eur.J.Med.Chem., 168, 2019
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7CEE
 | | Crystal structure of mouse neuroligin-3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neuroligin-3 | | Authors: | Yamagata, A, Yoshida, T, Shiroshima, T, Maeda, A, Fukai, S. | | Deposit date: | 2020-06-23 | | Release date: | 2021-02-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.763 Å) | | Cite: | Canonical versus non-canonical transsynaptic signaling of neuroligin 3 tunes development of sociality in mice.
Nat Commun, 12, 2021
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6H13
 | | Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)urea | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6H18
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6H1A
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6H12
 | | Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6H19
 | | Crystal structure of ethyl-paraoxon inhibited recombinant human bile salt activated lipase (aged form) | | Descriptor: | ACETATE ION, Bile salt-activated lipase, SODIUM ION, ... | | Authors: | Touvrey, C, Brazzolotto, X, Nachon, F. | | Deposit date: | 2018-07-11 | | Release date: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | X-ray structures of human bile-salt activated lipase conjugated to nerve agents surrogates.
Toxicology, 411, 2019
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6H0T
 | | Crystal structure of native recombinant human bile salt activated lipase | | Descriptor: | ACETATE ION, Bile salt-activated lipase, GLYCEROL, ... | | Authors: | Touvrey, C, Brazzolotto, X, Nachon, F. | | Deposit date: | 2018-07-10 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray structures of human bile-salt activated lipase conjugated to nerve agents surrogates.
Toxicology, 411, 2019
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6H14
 | | Crystal structure of TcACHE complexed to 1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea | | Descriptor: | 1,2-ETHANEDIOL, 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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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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7D9O
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | | Descriptor: | (2R)-2-[[4-fluoranyl-1-[(4-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: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
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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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7BGC
 | | human butyrylcholinesterase in complex with a tacrine-methylanacardate hybrid inhibitor | | 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: | Nachon, F, Salerno, A, Bolognesi, M.L. | | Deposit date: | 2021-01-06 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sustainable Drug Discovery of Multi-Target-Directed Ligands for Alzheimer's Disease.
J.Med.Chem., 64, 2021
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7E3D
 | | Crystal structure of human acetylcholinesterase | | 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: | 2021-02-08 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 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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7E3H
 | | Crystal structure of human acetylcholinesterase in complex with donepezil | | Descriptor: | 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 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: | 2021-02-08 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 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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5A2G
 | | An esterase from anaerobic Clostridium hathewayi can hydrolyze aliphatic aromatic polyesters | | Descriptor: | CARBOXYLIC ESTER HYDROLASE, PHOSPHATE ION | | Authors: | Hromic, A, Pavkov Keller, T, Steinkellner, G, Gruber, K, Perz, V, Baumschlager, A, Bleymaier, K, Zitzenbacher, S, Zankel, A, Mayrhofer, C, Sinkel, C, Kueper, U, Schlegel, K.A, Ribitsch, D, Guebitz, G.M. | | Deposit date: | 2015-05-19 | | Release date: | 2016-02-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | An Esterase from Anaerobic Clostridium Hathewayi Can Hydrolyze Aliphatic-Aromatic Polyesters.
Environ.Sci.Tech., 50, 2016
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5C8V
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6WVQ
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GP | | Descriptor: | (1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-06 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.289 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WUY
 | | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GA and HI-6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 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: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WVC
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GD | | Descriptor: | (1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.599 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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