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PDB: 44 件
5OV9
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Crystal structure of Acetylcholinesterase in complex with Crystal Violet
分子名称: 1,2-ETHANEDIOL, 2-(2-ETHOXYETHOXY)ETHANOL, 2-(2-METHOXYETHOXY)ETHANOL, ...
著者Allgardsson, A, Andersson, C.D, Akfur, C, Worek, F, Linusson, A, Ekstrom, F.
登録日2017-08-28
公開日2017-09-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献An Unusual Dimeric Inhibitor of Acetylcholinesterase: Cooperative Binding of Crystal Violet.
Molecules, 22, 2017
3ZLT
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Crystal structure of acetylcholinesterase in complex with RVX
分子名称: 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
著者Artursson, E, Andersson, P.O, Akfur, C, Linusson, A, Borjegren, S, Ekstrom, F.
登録日2013-02-04
公開日2013-03-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Catalytic-Site Conformational Equilibrium in Nerve-Agent Adducts of Acetylcholinesterase; Possible Implications for the Hi-6 Antidote Substrate Specificity.
Biochem.Pharmacol., 85, 2013
3ZLU
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Crystal structure of mouse acetylcholinesterase in complex with cyclosarin
分子名称: (2-hydroxyethoxy)acetaldehyde, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, ACETYLCHOLINESTERASE
著者Artursson, E, Andersson, P.O, Akfur, C, Linusson, A, Borjegren, S, Ekstrom, F.
登録日2013-02-04
公開日2013-03-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Catalytic-Site Conformational Equilibrium in Nerve-Agent Adducts of Acetylcholinesterase; Possible Implications for the Hi-6 Antidote Substrate Specificity.
Biochem.Pharmacol., 85, 2013
8ORC
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Mus Musculus Acetylcholinesterase in complex with AL237
分子名称: 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, ...
著者Ekstrom, F.E, Linusson, A.
登録日2023-04-13
公開日2024-04-24
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Enzyme Dynamics Determine the Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes.
Acs Infect Dis., 10, 2024
7AMD
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In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design
分子名称: Choline O-acetyltransferase, SODIUM ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
著者Allgardsson, A, Ekstrom, F.J, Wiktelius, D, Bergstrom, T, Hoster, N, Akfur, C, Forsgren, N, Lejon, C, Hedenstrom, M, Linusson, A.
登録日2020-10-08
公開日2020-10-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design.
Angew.Chem.Int.Ed.Engl., 60, 2021
3ZLV
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Crystal structure of mouse acetylcholinesterase in complex with tabun and HI-6
分子名称: (2-hydroxyethoxy)acetaldehyde, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ...
著者Artursson, E, Andersson, P.O, Akfur, C, Linusson, A, Borjegren, S, Ekstrom, F.
登録日2013-02-04
公開日2013-03-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Catalytic-Site Conformational Equilibrium in Nerve-Agent Adducts of Acetylcholinesterase; Possible Implications for the Hi-6 Antidote Substrate Specificity.
Biochem.Pharmacol., 85, 2013
7QYN
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Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
著者Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
登録日2022-01-28
公開日2022-04-27
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
7R2F
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Structure of tabun inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
分子名称: 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
登録日2022-02-04
公開日2022-04-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
6FSE
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Mus musculus acetylcholinesterase in complex with 1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)ethanone dihydrochloride (15)
分子名称: 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone, 2-(2-METHOXYETHOXY)ETHANOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ...
著者Knutsson, S, Engdahl, C, Kumari, R, Kindahl, T, Forsgren, N, Lindgren, C, Kitur, S, Kamau, L, Ekstrom, F, Linusson, A.
登録日2018-02-19
公開日2018-10-31
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.
J.Med.Chem., 61, 2018
6FSD
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Mus musculus acetylcholinesterase in complex with 2-(4-Biphenylyloxy)-N-[3-(1-piperidinyl)propyl]-acetamide hydrochloride (10)
分子名称: 2-(2-METHOXYETHOXY)ETHANOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide, ...
著者Knutsson, S, Engdahl, C, Kumari, R, Kindahl, T, Forsgren, N, Lindgren, C, Kitur, S, Kamau, L, Ekstrom, F, Linusson, A.
登録日2018-02-19
公開日2018-10-31
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.
J.Med.Chem., 61, 2018
7R4E
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BU of 7r4e by Molmil
RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
著者Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
登録日2022-02-08
公開日2022-04-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.00001168 Å)
主引用文献Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
7R0A
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Structure of sarin phosphonylated acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
著者Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
登録日2022-02-01
公開日2022-04-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
7R02
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BU of 7r02 by Molmil
Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino)propyl)-4-methyl-3-nitrobenzamide
分子名称: 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, ...
著者Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
登録日2022-02-01
公開日2022-04-27
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
7R3C
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BU of 7r3c by Molmil
VX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
著者Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F.
登録日2022-02-07
公開日2022-04-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.40000415 Å)
主引用文献Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
5FUM
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Mus musculus acetylcholinesterase in complex with AL200
分子名称: 2-(2-METHOXYETHOXY)ETHANOL, 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
著者Knutsson, S, Engdahl, C, Ekstrom, F, Linusson, A.
登録日2016-01-28
公開日2016-09-21
最終更新日2018-01-17
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of Selective Inhibitors Targeting Acetylcholinesterase 1 from Disease-Transmitting Mosquitoes.
J.Med.Chem., 17, 2016
5FOQ
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Acetylcholinesterase in complex with C7653
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide, 2-(2-METHOXYETHOXY)ETHANOL, ...
著者Berg, L, Mishra, B.K, Andersson, D.C, Ekstrom, F, Linusson, A.
登録日2015-11-25
公開日2016-03-02
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The Nature of Activated Non-Classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes.
Chemistry, 22, 2016
5FPQ
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Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin.
分子名称: ACETYLCHOLINESTERASE, PENTAETHYLENE GLYCOL
著者Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F.
登録日2015-12-02
公開日2016-05-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献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
5FPP
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BU of 5fpp by Molmil
Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6
分子名称: 2-(2-ETHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ...
著者Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F.
登録日2015-12-02
公開日2016-05-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献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
4ARB
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BU of 4arb by Molmil
Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution.
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ACETYLCHOLINESTERASE, ...
著者Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A.
登録日2012-04-23
公開日2012-11-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
4ARA
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Mus musculus Acetylcholinesterase in complex with (R)-C5685 at 2.5 A resolution.
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ...
著者Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A.
登録日2012-04-23
公開日2012-11-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
4F0E
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BU of 4f0e by Molmil
Human ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOMAIN IN COMPLEX WITH STO1102
分子名称: 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one, Poly [ADP-ribose] polymerase 15
著者Karlberg, T, Andersson, C.D, Lindgren, A, Thorsell, A.G, Ekblad, T, Spjut, S, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H.
登録日2012-05-04
公開日2012-09-05
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
J.Med.Chem., 55, 2012
4F1Q
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Human Artd8 (Parp14, Bal2) - catalytic domain in complex with A16(E)
分子名称: (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION, Poly [ADP-ribose] polymerase 14
著者Karlberg, T, Andersson, C.D, Lindgren, A, Spjut, S, Thorsell, A.G, Ekblad, T, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H.
登録日2012-05-07
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
J.Med.Chem., 55, 2012
4L7N
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Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1542
分子名称: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide, Poly [ADP-ribose] polymerase 3
著者Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日2013-06-14
公開日2014-02-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4GV0
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Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355
分子名称: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3
著者Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日2012-08-30
公開日2013-06-19
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
4GV4
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Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0328
分子名称: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3
著者Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日2012-08-30
公開日2013-06-19
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013

 

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