4RCW
 
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7QBR
 | | Human butyrylcholinesterase in complex with (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide | | 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: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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7QBQ
 | | Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide | | Descriptor: | 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide, 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: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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3H6S
 | | Structure of clitocypin - cathepsin V complex | | Descriptor: | Cathepsin L2, Clitocypin analog, SULFATE ION | | Authors: | Renko, M, Sabotic, J, Brzin, J, Turk, D. | | Deposit date: | 2009-04-23 | | Release date: | 2009-10-20 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Versatile loops in mycocypins inhibit three protease families.
J.Biol.Chem., 285, 2010
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3H6R
 | | Clitocypin, a beta-trefoil cysteine protease inhibitor | | Descriptor: | Clitocypin analog | | Authors: | Renko, M, Sabotic, J, Brzin, J, Turk, D. | | Deposit date: | 2009-04-23 | | Release date: | 2009-10-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.948 Å) | | Cite: | Versatile loops in mycocypins inhibit three protease families.
J.Biol.Chem., 285, 2010
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3H6Q
 | | Macrocypin, a beta-trefoil cysteine protease inhibitor | | Descriptor: | Macrocypin 1a | | Authors: | Renko, M, Sabotic, J, Brzin, J, Turk, D. | | Deposit date: | 2009-04-23 | | Release date: | 2009-10-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.643 Å) | | Cite: | Versatile loops in mycocypins inhibit three protease families.
J.Biol.Chem., 285, 2010
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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: | 2020-07-29 | | 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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7ZPB
 | | Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | | 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: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2022-04-27 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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7ZW3
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6F7Q
 | | Human Butyrylcholinesterase complexed with N-Propargyliperidines | | Descriptor: | 1,2-ETHANEDIOL, 2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Coquelle, N, Knez, D, Colletier, J.P, Gobec, S. | | Deposit date: | 2017-12-11 | | Release date: | 2018-09-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities.
Eur.J.Med.Chem., 156, 2018
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1IZY
 | | Crystal structure of Hsp31 | | Descriptor: | Hsp31 | | Authors: | Cha, S.S, Lee, S.J. | | Deposit date: | 2002-10-16 | | Release date: | 2003-10-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain
J.Biol.Chem., 278, 2003
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6QAC
 | | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.771 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAD
 | | Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAE
 | | Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine | | 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, Cholinesterase, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.487 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAA
 | | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide | | 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, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAB
 | | Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium | | 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, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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3E0F
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7ZNX
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1IZZ
 | | Crystal structure of Hsp31 | | Descriptor: | Hsp31 | | Authors: | Cha, S.S, Lee, S.J. | | Deposit date: | 2002-10-16 | | Release date: | 2003-10-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain
J.Biol.Chem., 278, 2003
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1J42
 | | Crystal Structure of Human DJ-1 | | Descriptor: | RNA-binding protein regulatory subunit | | Authors: | Cha, S.S. | | Deposit date: | 2003-02-26 | | Release date: | 2004-02-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain.
J.Biol.Chem., 278, 2003
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8SUR
 | | TMEM16F bound with Niclosamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide, ... | | Authors: | Feng, S, Cheng, Y. | | Deposit date: | 2023-05-13 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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8SUN
 | | TMEM16F 1PBC | | Descriptor: | 1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, ... | | Authors: | Wu, H, Feng, S, Cheng, Y. | | Deposit date: | 2023-05-12 | | Release date: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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8TAG
 | | TMEM16F, with Calcium and PIP2, no inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | | Authors: | Feng, S, Cheng, Y. | | Deposit date: | 2023-06-27 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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8TAL
 | | TMEM16F, with Calcium and PIP2, no inhibitor, Cl1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | | Authors: | Wu, H, Feng, S, Cheng, Y. | | Deposit date: | 2023-06-27 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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8TAI
 | | TMEM16F, with Calcium and PIP2, no inhibitor, Cl2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | | Authors: | Wu, H, Feng, S, Cheng, Y. | | Deposit date: | 2023-06-27 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
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