7AIV
 
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide | | Descriptor: | 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide, Acetylcholinesterase | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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7AIT
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide | | Descriptor: | 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide, Acetylcholinesterase | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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7AIS
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide, Acetylcholinesterase, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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7AIY
 | | Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | | Descriptor: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Cholinesterase | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.937 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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7AIU
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide, Acetylcholinesterase, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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7AIX
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | | Descriptor: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Acetylcholinesterase, CHLORIDE ION, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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3U7E
 | | Crystal structure of mPNKP catalytic fragment (D170A) | | Descriptor: | Bifunctional polynucleotide phosphatase/kinase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Coquelle, N, Havali, Z, Bernstein, N, Green, R, Glover, J.N.M. | | Deposit date: | 2011-10-13 | | Release date: | 2011-12-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for the phosphatase activity of polynucleotide kinase/phosphatase on single- and double-stranded DNA substrates.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3U7F
 | | Crystal structure of mPNKP catalytic fragment (D170A) bound to single-stranded DNA (TCCTCp) | | Descriptor: | Bifunctional polynucleotide phosphatase/kinase, DNA, GLYCEROL, ... | | Authors: | Coquelle, N, Havali, Z, Bernstein, N, Green, R, Glover, J.N.M. | | Deposit date: | 2011-10-13 | | Release date: | 2011-12-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for the phosphatase activity of polynucleotide kinase/phosphatase on single- and double-stranded DNA substrates.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3U7G
 | | Crystal structure of mPNKP catalytic fragment (D170A) bound to single-stranded DNA (TCCTAp) | | Descriptor: | Bifunctional polynucleotide phosphatase/kinase, DNA, GLYCEROL, ... | | Authors: | Coquelle, N, Havali, Z, Bernstein, N, Green, R, Glover, J.N.M. | | Deposit date: | 2011-10-13 | | Release date: | 2011-12-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for the phosphatase activity of polynucleotide kinase/phosphatase on single- and double-stranded DNA substrates.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3U7H
 | | Crystal structure of mPNKP catalytic fragment (D170A) bound to single-stranded DNA (TCCTTp) | | Descriptor: | Bifunctional polynucleotide phosphatase/kinase, DNA, GLYCEROL, ... | | Authors: | Coquelle, N, Havali, Z, Bernstein, N, Green, R, Glover, J.N.M. | | Deposit date: | 2011-10-13 | | Release date: | 2011-12-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for the phosphatase activity of polynucleotide kinase/phosphatase on single- and double-stranded DNA substrates.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3PXE
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3PXC
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3PXA
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3PXD
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3PXB
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5DYY
 | | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)naphthalene-2-sulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | | Deposit date: | 2015-09-25 | | Release date: | 2017-01-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Sci Rep, 6, 2016
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5DYW
 | | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | | Deposit date: | 2015-09-25 | | Release date: | 2017-01-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Sci Rep, 6, 2016
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5DYT
 | | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | | Deposit date: | 2015-09-25 | | Release date: | 2016-10-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Sci Rep, 6, 2016
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3NEP
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4CGY
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4CHT
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3EAM
 | | An open-pore structure of a bacterial pentameric ligand-gated ion channel | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, DODECYL-BETA-D-MALTOSIDE, Glr4197 protein | | Authors: | Bocquet, N, Nury, H, Baaden, M, Le Poupon, C, Changeux, J.P, Delarue, M, Corringer, P.J. | | Deposit date: | 2008-08-26 | | Release date: | 2008-11-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray structure of a pentameric ligand-gated ion channel in an apparently open conformation.
Nature, 457, 2009
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5NN0
 | | Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide. | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | | Deposit date: | 2017-04-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity.
J. Med. Chem., 61, 2018
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5O8B
 | | Difference-refined excited-state structure of rsEGFP2 1ps following 400nm-laser irradiation of the off-state. | | Descriptor: | Green fluorescent protein | | Authors: | Coquelle, N, Sliwa, M, Woodhouse, J, Schiro, G, Adam, V, Aquila, A, Barends, T.R.M, Boutet, S, Byrdin, M, Carbajo, S, De la Mora, E, Doak, R.B, Feliks, M, Fieschi, F, Foucar, L, Guillon, V, Hilpert, M, Hunter, M, Jakobs, S, Koglin, J.E, Kovacsova, G, Lane, T.J, Levy, B, Liang, M, Nass, K, Ridard, J, Robinson, J.S, Roome, C.M, Ruckebusch, C, Seaberg, M, Thepaut, M, Cammarata, M, Demachy, I, Field, M, Shoeman, R.L, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | | Deposit date: | 2017-06-12 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography.
Nat Chem, 10, 2018
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5O8A
 | | Crystal Structure of rsEGFP2 in the non-fluorescent off-state determined by SFX | | Descriptor: | Green fluorescent protein | | Authors: | Coquelle, N, Sliwa, M, Woodhouse, J, Schiro, G, Adam, V, Aquila, A, Barends, T.R.M, Boutet, S, Byrdin, M, Carbajo, S, De la Mora, E, Doak, R.B, Feliks, M, Fieschi, F, Foucar, L, Guillon, V, Hilpert, M, Hunter, M, Jakobs, S, Koglin, J.E, Kovacsova, G, Lane, T.J, Levy, B, Liang, M, Nass, K, Ridard, J, Robinson, J.S, Roome, C.M, Ruckebusch, C, Seaberg, M, Thepaut, M, Cammarata, M, Demachy, I, Field, M, Shoeman, R.L, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | | Deposit date: | 2017-06-12 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography.
Nat Chem, 10, 2018
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