8WDM
| Crystal structure of a novel PU plastic degradation enzyme from Thermaerobacter marianensis | Descriptor: | Carboxylic ester hydrolase | Authors: | Li, Z.S, Wang, H, Gao, J, Chen, Y.Y, Wei, H.L, Li, Q, Han, X, Wei, R, Liu, W.D. | Deposit date: | 2023-09-15 | Release date: | 2024-09-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of a novel PU plastic degradation enzyme from Thermaerobacter marianensis To Be Published
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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 | Last modified: | 2024-10-02 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Enzyme Dynamics Determine the Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes. Acs Infect Dis., 2024
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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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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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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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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: | 2024-10-09 | 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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8AXC
| Crystal structure of mouse Ces2c | Descriptor: | Acylcarnitine hydrolase, CHLORIDE ION, NICOTINAMIDE, ... | Authors: | Eisner, H, Riegler-Berket, L, Rodriguez Gamez, C, Sagmeister, T, Chalhoub, G, Darnhofer, B, Panikkaveetil Jawaharlal, J, Birner-Gruenberger, R, Pavkov-Keller, T, Haemmerle, G, Schoiswohl, G, Oberer, M. | Deposit date: | 2022-08-31 | Release date: | 2022-11-16 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | The Crystal Structure of Mouse Ces2c, a Potential Ortholog of Human CES2, Shows Structural Similarities in Substrate Regulation and Product Release to Human CES1. Int J Mol Sci, 23, 2022
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8AM2
| Human butyrylcholinesterase in complex with 2,2'-(((1E,1'E)-(2-phenylpyrimidine-4,6-diyl)bis(methaneylylidene))bis(hydrazin-1-yl-2-ylidene))bis(N,N,N-trimethyl-2-oxoethan-1-aminium) | 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, CHLORIDE ION, ... | Authors: | Nachon, F, Brazzolotto, X, Dias, J. | Deposit date: | 2022-08-02 | Release date: | 2023-06-14 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions. Chembiochem, 23, 2022
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8AM1
| Human butyrylcholinesterase 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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, AMMONIUM ION, ... | Authors: | Nachon, F, Brazzolotto, X, Dias, J. | Deposit date: | 2022-08-02 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions. Chembiochem, 23, 2022
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8AI7
| Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate | 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, 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol, ... | Authors: | Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F. | Deposit date: | 2022-07-25 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead. Eur.J.Med.Chem., 247, 2023
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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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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: | 2024-10-16 | 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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8DT7
| X-ray structure of human acetylcholinesterase in complex with oxime MMB4 (hAChE-MMB4) | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, GLYCEROL, ... | 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 (2.207 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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8DT5
| X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B) | Descriptor: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)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 (2.6 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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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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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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7ZPB
| Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | 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: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | Deposit date: | 2022-04-27 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases. Acta Pharm Sin B, 13, 2023
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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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7X8L
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7R4E
| RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | Deposit date: | 2022-02-08 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.00001168 Å) | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R3C
| VX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | Deposit date: | 2022-02-07 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.40000415 Å) | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R2F
| Structure of tabun inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | Descriptor: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | Deposit date: | 2022-02-04 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R0A
| Structure of sarin phosphonylated acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | Deposit date: | 2022-02-01 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R02
| Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino)propyl)-4-methyl-3-nitrobenzamide | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, ... | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | Deposit date: | 2022-02-01 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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