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8GS3
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BU of 8gs3 by Molmil
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
8S9J
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BU of 8s9j by Molmil
FphA, Staphylococcus aureus fluorophosphonate-binding serine hydrolases A, apo form
Descriptor: Fluorophosphonate-binding serine hydrolase A, SULFATE ION
Authors:Fellner, M.
Deposit date:2023-03-28
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:FphA, Staphylococcus aureus fluorophosphonate-binding serine hydrolases A, apo form
To Be Published
8CGO
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BU of 8cgo by Molmil
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
2ACK
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BU of 2ack by Molmil
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
8ORC
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BU of 8orc by Molmil
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
1HBJ
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BU of 1hbj by Molmil
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
1H22
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BU of 1h22 by Molmil
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
4W63
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BU of 4w63 by Molmil
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
4W1R
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BU of 4w1r by Molmil
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
8EOR
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BU of 8eor by Molmil
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
3LII
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BU of 3lii by Molmil
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
7P1P
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BU of 7p1p by Molmil
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
7P1N
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BU of 7p1n by Molmil
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
8GS4
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BU of 8gs4 by Molmil
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
6ZWI
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BU of 6zwi by Molmil
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-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Da Silva, O, Nachon, F, Dias, J, Brazzolotto, X.
Deposit date:2020-07-28
Release date:2021-06-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases.
Antioxidants (Basel), 10, 2021
6ZWE
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BU of 6zwe by Molmil
Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide)
Descriptor: (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$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
3M3D
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BU of 3m3d by Molmil
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
7MP4
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BU of 7mp4 by Molmil
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
3RAR
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BU of 3rar by Molmil
X-ray structure of a bound phosphonate transition state analog and enantioselectivity of Candida rugosa lipase toward chiral carboxylic acids
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Grochulski, P, Kazlauskas, R.
Deposit date:2011-03-28
Release date:2011-04-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Insights into the molecular basis of chiral acid recognition by Candida rugosa lipase from an X-ray crystal structure of a bound phosphonate transition state analog
Adv.Synth.Catal., 353, 2011
5FPP
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BU of 5fpp by Molmil
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
5FV4
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BU of 5fv4 by Molmil
Pig liver esterase 5 (PLE5)
Descriptor: CARBOXYLIC ESTER HYDROLASE
Authors:Werten, S, Palm, G.J, Berndt, L, Hinrichs, W.
Deposit date:2016-02-03
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Pig Liver Esterase 5
To be Published
5FOQ
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BU of 5foq by Molmil
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
4M0F
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BU of 4m0f by Molmil
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
4M0E
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BU of 4m0e by Molmil
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
2OGS
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BU of 2ogs by Molmil
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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