2XUQ
| CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 ANTI-SYN inhibitors | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-20 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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2J3D
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1FAS
| 1.9 ANGSTROM RESOLUTION STRUCTURE OF FASCICULIN 1, AN ANTI-ACETYLCHOLINESTERASE TOXIN FROM GREEN MAMBA SNAKE VENOM | Descriptor: | FASCICULIN 1 | Authors: | Le Du, M.H, Marchot, P, Bougis, P.E, Fontecilla-Camps, J.C. | Deposit date: | 1992-08-07 | Release date: | 1993-10-31 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 1.9-A resolution structure of fasciculin 1, an anti-acetylcholinesterase toxin from green mamba snake venom. J.Biol.Chem., 267, 1992
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2WG1
| TERNARY COMPLEX OF THE AGED CONJUGATE OF TORPEDO CALIFORNICA ACEYLCHOLINESTERASE WITH SOMAN AND 2-PAM | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | Authors: | Sanson, B, Nachon, F, Colletier, J.P, Froment, M.T, Toker, L, Greenblatt, H.M, Sussman, J.L, Ashani, Y, Masson, P, Silman, I, Weik, M. | Deposit date: | 2009-04-15 | Release date: | 2009-08-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime. J.Med.Chem., 52, 2009
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2W6C
| ACHE IN COMPLEX WITH A BIS-(-)-NOR-MEPTAZINOL DERIVATIVE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol, ... | Authors: | Paz, A, Xie, Q, Greenblatt, H.M, Fu, W, Tang, Y, Silman, I, Qiu, Z, Sussman, J.L. | Deposit date: | 2008-12-18 | Release date: | 2009-04-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | The Crystal Structure of a Complex of Acetylcholinesterase with a Bis-(-)-Nor-Meptazinol Derivative Reveals Disruption of the Catalytic Triad. J.Med.Chem., 52, 2009
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2VQ6
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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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6UQV
| Crystal structure of ChoE, a bacterial acetylcholinesterase from Pseudomonas aeruginosa | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BUTANOIC ACID, CHLORIDE ION, ... | Authors: | Shi, R, Pham, V.D, To, T.A. | Deposit date: | 2019-10-21 | Release date: | 2020-05-13 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural insights into the putative bacterial acetylcholinesterase ChoE and its substrate inhibition mechanism. J.Biol.Chem., 295, 2020
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1U65
| Ache W. CPT-11 | Descriptor: | (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Harel, M, Hyatt, J.L, Brumshtein, B, Morton, C.L, Wadkins, R.W, Silman, I, Sussman, J.L, Potter, P.M, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2004-07-29 | Release date: | 2005-07-19 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | The crystal structure of the complex of the anticancer prodrug 7-ethyl-10-[4-(1-piperidino)-1-piperidino]-carbonyloxycamptothecin (CPT-11) with Torpedo californica acetylcholinesterase provides a molecular explanation for its cholinergic action Mol.Pharmacol., 67, 2005
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6NTN
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-230 in Complex with the Reactivator, HI-6 | Descriptor: | (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride, 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: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | Deposit date: | 2019-01-29 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.697 Å) | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents To Be Published
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6NTL
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | Deposit date: | 2019-01-29 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents To Be Published
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6NTG
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234 in Complex with Reactivator, HI-6 | 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, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ... | Authors: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | Deposit date: | 2019-01-29 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.652 Å) | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents To Be Published
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6NTO
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-230 | Descriptor: | (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | Deposit date: | 2019-01-29 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents To Be Published
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6NTK
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 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: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | Deposit date: | 2019-01-29 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.406 Å) | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents To Be Published
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6NTH
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S) Stereoisomer of A-232 | 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, Acetylcholinesterase, ... | Authors: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | Deposit date: | 2019-01-29 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.421 Å) | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents To Be Published
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6O66
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6NTM
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232 in Complex with the Reactivator, HI-6 | 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, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ... | Authors: | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | Deposit date: | 2019-01-29 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.552 Å) | Cite: | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents To Be Published
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1VXO
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1VXR
| O-ETHYLMETHYLPHOSPHONYLATED ACETYLCHOLINESTERASE OBTAINED BY REACTION WITH O-ETHYL-S-[2-[BIS(1-METHYLETHYL)AMINO]ETHYL] METHYLPHOSPHONOTHIOATE (VX) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Millard, C.B, Koellner, G, Silman, I, Sussman, J.L. | Deposit date: | 1999-04-21 | Release date: | 1999-11-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Reaction Products of Acetylcholinesterase and VX Reveal a Mobile Histidine in the Catalytic Triad J.Am.Chem.Soc., 121, 1999
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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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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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2X8B
| Crystal structure of human acetylcholinesterase inhibited by aged tabun and complexed with fasciculin-II | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETHYLCHOLINESTERASE, CHLORIDE ION, ... | Authors: | Carletti, E, Colletier, J.P, Nachon, F. | Deposit date: | 2010-03-08 | Release date: | 2010-04-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structural evidence that human acetylcholinesterase inhibited by tabun ages through O-dealkylation. J. Med. Chem., 53, 2010
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