6QAC
 
 | | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.771 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAD
 | | Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAA
 | | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide | | 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, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAE
 | | Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine | | 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, Cholinesterase, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.487 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAB
 | | Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium | | 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, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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3DL7
 | | Aged Form of Mouse Acetylcholinesterase Inhibited by Tabun- Update | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, CHLORIDE ION, ... | | Authors: | Carletti, E, Li, H, Li, B, Ekstrom, F, Nicolet, Y, Loiodice, M, Gillon, E, Froment, M.T, Lockridge, O, Schopfer, L.M, Masson, P, Nachon, F. | | Deposit date: | 2008-06-26 | | Release date: | 2008-12-02 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aging of Cholinesterases Phosphylated by Tabun Proceeds through O-Dealkylation.
J.Am.Chem.Soc., 130, 2008
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3DJY
 | | Nonaged Form of Human Butyrylcholinesterase Inhibited by Tabun | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Carletti, E, Nachon, F. | | Deposit date: | 2008-06-24 | | Release date: | 2008-12-02 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Aging of Cholinesterases Phosphylated by Tabun Proceeds through O-Dealkylation.
J.Am.Chem.Soc., 130, 2008
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3DL4
 | | Non-Aged Form of Mouse Acetylcholinesterase Inhibited by Tabun- Update | | Descriptor: | Acetylcholinesterase, HEXAETHYLENE GLYCOL | | Authors: | Carletti, E, Li, H, Li, B, Ekstrom, F, Nicolet, Y, Loiodice, M, Gillon, E, Froment, M.T, Lockridge, O, Schopfer, L.M, Masson, P, Nachon, F. | | Deposit date: | 2008-06-26 | | Release date: | 2008-12-02 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aging of Cholinesterases Phosphylated by Tabun Proceeds through O-Dealkylation.
J.Am.Chem.Soc., 130, 2008
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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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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: | 2024-01-24 | | 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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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-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Da Silva, O, Dias, J, Nachon, F, Brazzolotto, X. | | Deposit date: | 2020-07-28 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases.
Antioxidants (Basel), 10, 2021
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6H18
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6H1A
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6H19
 | | Crystal structure of ethyl-paraoxon inhibited recombinant human bile salt activated lipase (aged form) | | Descriptor: | ACETATE ION, Bile salt-activated lipase, SODIUM ION, ... | | Authors: | Touvrey, C, Brazzolotto, X, Nachon, F. | | Deposit date: | 2018-07-11 | | Release date: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | X-ray structures of human bile-salt activated lipase conjugated to nerve agents surrogates.
Toxicology, 411, 2019
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6ZWI
 | | Human butyrylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | | Descriptor: | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$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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4BC1
 | | Structure of mouse acetylcholinesterase inhibited by CBDP (30-min soak): cresyl-saligenin-phosphoserine adduct | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, CHLORIDE ION, ... | | Authors: | Carletti, E, Colletier, J.-P, Schopfer, L.M, Santoni, G, Masson, P, Lockridge, O, Nachon, F, Weik, M. | | Deposit date: | 2012-09-30 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Inhibition Pathways of the Potent Organophosphate Cbdp with Cholinesterases Revealed by X-Ray Crystallographic Snapshots and Mass Spectrometry
Chem.Res.Toxicol., 26, 2013
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4BBZ
 | | Structure of human butyrylcholinesterase inhibited by CBDP (2-min soak): Cresyl-phosphoserine adduct | | Descriptor: | (2-methylphenyl) dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Carletti, E, Colletier, J.-P, Schopfer, L.M, Santoni, G, Masson, P, Lockridge, O, Nachon, F, Weik, M. | | Deposit date: | 2012-09-30 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Inhibition Pathways of the Potent Organophosphate Cbdp with Cholinesterases Revealed by X-Ray Crystallographic Snapshots and Mass Spectrometry
Chem.Res.Toxicol., 26, 2013
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4BC0
 | | Structure of mouse acetylcholinesterase inhibited by CBDP (12-h soak) : Cresyl-phosphoserine adduct | | Descriptor: | (2-methylphenyl) dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Carletti, E, Colletier, J.-P, Schopfer, L.M, Santoni, G, Masson, P, Lockridge, O, Nachon, F, Weik, M. | | Deposit date: | 2012-09-30 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Inhibition Pathways of the Potent Organophosphate Cbdp with Cholinesterases Revealed by X-Ray Crystallographic Snapshots and Mass Spectrometry
Chem.Res.Toxicol., 26, 2013
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4B0P
 | | Crystal structure of soman-aged human butyrylcholinesterase in complex with methyl 2-(pentafluorobenzyloxyimino)pyridinium | | Descriptor: | 1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxy]methanimine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wandhammer, M, de Koning, M, van Grol, M, Noort, D, Goeldner, M, Nachon, F. | | Deposit date: | 2012-07-04 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Step Toward the Reactivation of Aged Cholinesterases -Crystal Structure of Ligands Binding to Aged Human Butyrylcholinesterase
Chem.Biol.Interact, 203, 2013
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7BFT
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7BFO
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7BFR
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7BFV
 | | Thermogutta terrifontis esterase 2 phosphonylated by cyclosarin | | Descriptor: | Esterase, PHOSPHATE ION, SODIUM ION | | Authors: | Brazzolotto, X.B, Bzdrenga, J, Nachon, F. | | Deposit date: | 2021-01-04 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A Thermophilic Bacterial Esterase for Scavenging Nerve Agents: A Kinetic, Biophysical and Structural Study.
Molecules, 26, 2021
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7BFN
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