6D87
 
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4DBM
 | | Aplysia californica-AChBP in complex with triazole 18 | | Descriptor: | (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane, 2-acetamido-2-deoxy-beta-D-glucopyranose, Soluble acetylcholine receptor, ... | | Authors: | Nemecz, A, Yamauchi, J.G, Kim, C. | | Deposit date: | 2012-01-16 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Generation of candidate ligands for nicotinic acetylcholine receptors via in situ click chemistry with a soluble acetylcholine binding protein template.
J.Am.Chem.Soc., 134, 2012
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6O5V
 | | Binary complex of native hAChE with oxime reactivator RS-170B | | Descriptor: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | | Deposit date: | 2019-03-04 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.152 Å) | | Cite: | Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase.
J.Biol.Chem., 294, 2019
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6O66
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6O4W
 | | Binary complex of native hAChE with Donepezil | | Descriptor: | 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies.
Chem.Biol.Interact., 309, 2019
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6O52
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6O5R
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3SH1
 | | Ac-AChBP ligand binding domain mutated to human alpha-7 nAChR | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nemecz, A, Taylor, P.W. | | Deposit date: | 2011-06-15 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Creating an alpha-7 nicotinic acetylcholine recognition domain from the
acetylcholine binding protein: crystallographic and ligand selectivity analyses
J.Biol.Chem., 286, 2011
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3SIO
 | | Ac-AChBP ligand binding domain (not including beta 9-10 linker) mutated to human alpha-7 nAChR | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nemecz, A, Taylor, P.W. | | Deposit date: | 2011-06-19 | | Release date: | 2011-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Creating an alpha-7 nicotinic acetylcholine recognition domain from the
acetylcholine binding protein: crystallographic and ligand selectivity analyses
J.Biol.Chem., 286, 2011
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8QTL
 | | Aplysia californica acetylcholine-binding protein in complex with Spiroimine (-)-4 S | | Descriptor: | CHLORIDE ION, ISOPROPYL ALCOHOL, Soluble acetylcholine receptor, ... | | Authors: | Sulzenbacher, G, Bourne, Y, Marchot, P. | | Deposit date: | 2023-10-12 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism.
Mar Drugs, 22, 2024
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8QX2
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6U34
 | | Binary complex of native hAChE with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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6U37
 | | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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6U3P
 | | Binary complex of native hAChE with oxime reactivator LG-703 | | Descriptor: | (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide], Acetylcholinesterase, DIMETHYL SULFOXIDE | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-22 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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6FCM
 | | Crystal structure of human PCNA | | Descriptor: | Proliferating cell nuclear antigen | | Authors: | Housset, D, Frachet, P. | | Deposit date: | 2017-12-20 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Cytosolic PCNA interacts with p47phox and controls NADPH oxidase NOX2 activation in neutrophils.
J.Exp.Med., 216, 2019
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6FCN
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4XK9
 | | Crystal structure of A-AChBP in complex with pinnatoxin G | | Descriptor: | CHLORIDE ION, Pinnatoxin G, Soluble acetylcholine receptor | | Authors: | Bourne, Y, Sulzenbacher, G, Marchot, P. | | Deposit date: | 2015-01-10 | | Release date: | 2015-06-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Marine Macrocyclic Imines, Pinnatoxins A and G: Structural Determinants and Functional Properties to Distinguish Neuronal alpha 7 from Muscle alpha 12 beta gamma delta nAChRs.
Structure, 23, 2015
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4XHE
 | | Crystal Structure of A-AChBP in complex with pinnatoxin A | | Descriptor: | CALCIUM ION, CHLORIDE ION, Pinnatoxin A, ... | | Authors: | Bourne, Y, Sulzenbacher, G, Marchot, P. | | Deposit date: | 2015-01-05 | | Release date: | 2015-06-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Marine Macrocyclic Imines, Pinnatoxins A and G: Structural Determinants and Functional Properties to Distinguish Neuronal alpha 7 from Muscle alpha 12 beta gamma delta nAChRs.
Structure, 23, 2015
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8Q1M
 | | Aplysia californica acetylcholine-binding protein in complex with Spiroimine (+)-4 R | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Soluble acetylcholine receptor, ... | | Authors: | Sulzenbacher, G, Bourne, Y, Marchot, P. | | Deposit date: | 2023-07-31 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism.
Mar Drugs, 22, 2024
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3C84
 | | Crystal structure of a complex of AChBP from aplysia californica and the neonicotinoid thiacloprid | | Descriptor: | ISOPROPYL ALCOHOL, MAGNESIUM ION, Soluble acetylcholine receptor, ... | | Authors: | Talley, T.T, Harel, M, Hibbs, R.E, Tomizawa, M, Casida, J.E, Taylor, P.W. | | Deposit date: | 2008-02-08 | | Release date: | 2008-05-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Atomic interactions of neonicotinoid agonists with AChBP: molecular recognition of the distinctive electronegative pharmacophore.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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3C79
 | | Crystal structure of Aplysia californica AChBP in complex with the neonicotinoid imidacloprid | | Descriptor: | (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine, ISOPROPYL ALCOHOL, Soluble acetylcholine receptor | | Authors: | Talley, T.T, Harel, M, Hibbs, R.E, Tomizawa, M, Casida, J.E, Taylor, P.W. | | Deposit date: | 2008-02-06 | | Release date: | 2008-05-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Atomic interactions of neonicotinoid agonists with AChBP: molecular recognition of the distinctive electronegative pharmacophore.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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3T4M
 | | Ac-AChBP ligand binding domain mutated to human alpha-7 nAChR (intermediate) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nemecz, A, Taylor, P.W. | | Deposit date: | 2011-07-26 | | Release date: | 2011-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Creating an alpha-7 nicotinic acetylcholine recognition domain from the
acetylcholine binding protein: crystallographic and ligand selectivity analyses
J.Biol.Chem., 286, 2011
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5EHN
 | | mAChE-syn TZ2PA5 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Marchot, P. | | Deposit date: | 2015-10-28 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
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5EIH
 | | mAChE-TZ2/PA5 complex | | Descriptor: | 5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine, ACETATE ION, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Marchot, P. | | Deposit date: | 2015-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
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5EIE
 | | mAChE-TZ2 complex | | Descriptor: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 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: | Bourne, Y, Marchot, P. | | Deposit date: | 2015-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
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