2Y1K
 
 | | STRUCTURE OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY CBDP (12H SOAK): PHOSPHOSERINE ADDUCT | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, CHOLINESTERASE, ... | | Authors: | Carletti, E, Colletier, J.P, Nachon, F, Weik, M. | | Deposit date: | 2010-12-08 | | Release date: | 2011-06-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Reaction of Cresyl Saligenin Phosphate, the Organophosphorus Agent Implicated in Aerotoxic Syndrome, with Human Cholinesterases: Mechanistic Studies Employing Kinetics, Mass Spectrometry, and X-Ray Structure Analysis.
Chem.Res.Toxicol., 24, 2011
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4AQD
 | | Crystal structure of fully glycosylated human butyrylcholinesterase | | 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: | Brazzolotto, X, Wandhammer, M, Ronco, C, Trovaslet, M, Jean, L, Lockridge, O, Renard, P.Y, Nachon, F. | | Deposit date: | 2012-04-16 | | Release date: | 2012-07-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Human butyrylcholinesterase produced in insect cells: huprine-based affinity purification and crystal structure.
FEBS J., 279, 2012
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4BDS
 | | Human butyrylcholinesterase in complex with tacrine | | Descriptor: | 1-formyl-L-proline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nachon, F, Carletti, E, Ronco, C, Trovaslet, M, Nicolet, Y, Jean, L, Renard, P.-Y. | | Deposit date: | 2012-10-06 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Human Cholinesterases in Complex with Huprine W and Tacrine: Elements of Specificity for Anti-Alzheimer'S Drugs Targeting Acetyl- and Butyrylcholinesterase.
Biochem.J., 453, 2013
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4FNG
 | | The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina | | Descriptor: | E3 alpha-esterase-7 caboxylesterase | | Authors: | Jackson, C.J, Liu, J.-W, Carr, P.D, Younis, F, Pandey, G, Coppin, C, Meirelles, T, Ollis, D.L, Tawfik, D.S, Weik, M, Oakeshott, J.G. | | Deposit date: | 2012-06-19 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and function of an insect alpha-carboxylesterase ( alpha Esterase7) associated with insecticide resistance.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4FNM
 | | The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina | | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 alpha-esterase-7 carboxylesterase | | Authors: | Jackson, C.J, Liu, J.-W, Carr, P.D, Younis, F, Pandey, G, Coppin, C, Meirelles, T, Ollis, D.L, Tawfik, D.S, Weik, M, Oakeshott, J.G. | | Deposit date: | 2012-06-20 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Structure and function of an insect alpha-carboxylesterase ( alpha Esterase7) associated with insecticide resistance.
Proc.Natl.Acad.Sci.USA, 110, 2013
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1QIO
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8HTB
 | | Staphylococcus aureus FtsZ 12-316 complexed with TXH9179 | | Descriptor: | 3-[(6-ethynyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-bis(fluoranyl)benzamide, CALCIUM ION, Cell division protein FtsZ, ... | | Authors: | Bryan, E, Ferrer-Gonzalez, E, Sagong, H.Y, Fujita, J, Mark, L, Kaul, M, LaVoie, E.J, Matsumura, H, Pilch, D.S. | | Deposit date: | 2022-12-21 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural and Antibacterial Characterization of a New Benzamide FtsZ Inhibitor with Superior Bactericidal Activity and In Vivo Efficacy Against Multidrug-Resistant Staphylococcus aureus.
Acs Chem.Biol., 18, 2023
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5K5E
 | | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening | | 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: | De la Mora, E, Dighe, S.N, Deora, G.S, Ross, B.P, Nachon, F, Brazzolotto, X. | | Deposit date: | 2016-05-23 | | Release date: | 2016-07-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.
J.Med.Chem., 59, 2016
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4XII
 | | X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide | | 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: | Knez, D, Boris, B, Coquelle, N, Sosic, I, Sink, R, Brazzolotto, X, Mravljak, J, Colletier, J.P, Gobec, S. | | Deposit date: | 2015-01-07 | | Release date: | 2015-07-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based development of nitroxoline derivatives as potential multifunctional anti-Alzheimer agents.
Bioorg.Med.Chem., 23, 2015
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4NYO
 | | The 1.8 Angstrom Crystal Structure of the Periplasmic Divalent Cation Tolerance Protein Cuta from Pyrococcus Horikoshii OT3 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Divalent-cation tolerance protein CutA, ... | | Authors: | Bagautdinov, B, Tahirov, T.H, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structures of the CutA1 proteins from Thermus thermophilus and Pyrococcus horikoshii: characterization of metal-binding sites and metal-induced assembly
ACTA CRYSTALLOGR.,SECT.F, 70, 2014
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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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1DPM
 | | THREE-DIMENSIONAL STRUCTURE OF THE ZINC-CONTAINING PHOSPHOTRIESTERASE WITH BOUND SUBSTRATE ANALOG DIETHYL 4-METHYLBENZYLPHOSPHONATE | | Descriptor: | DIETHYL 4-METHYLBENZYLPHOSPHONATE, FORMIC ACID, PHOSPHOTRIESTERASE, ... | | Authors: | Vanhooke, J.L, Benning, M.M, Raushel, F.M, Holden, H.M. | | Deposit date: | 1996-02-13 | | Release date: | 1997-08-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Three-dimensional structure of the zinc-containing phosphotriesterase with the bound substrate analog diethyl 4-methylbenzylphosphonate.
Biochemistry, 35, 1996
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3L24
 | | Crystal Structure of the Nerve Agent Degrading Organophosphate Anhydrolase/Prolidase in Complex with Inhibitors | | Descriptor: | GLYCOLIC ACID, MANGANESE (II) ION, Xaa-Pro dipeptidase | | Authors: | Vyas, N.K, Nichitenko, A, Rastogi, V.K, Shah, S.S, Quiocho, F.A. | | Deposit date: | 2009-12-14 | | Release date: | 2010-01-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural insights into the dual activities of the nerve agent degrading organophosphate anhydrolase/prolidase.
Biochemistry, 49, 2010
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3L7G
 | | Crystal structure of organophosphate anhydrolase/prolidase | | Descriptor: | MANGANESE (II) ION, N,N'-bis(1-methylethyl)phosphorodiamidic acid, Xaa-Pro dipeptidase | | Authors: | Vyas, N.K, Nickitenko, A, Quiocho, F.A. | | Deposit date: | 2009-12-28 | | Release date: | 2010-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural insights into the dual activities of the nerve agent degrading organophosphate anhydrolase/prolidase.
Biochemistry, 49, 2010
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3O9M
 | | Co-crystallization studies of full length recombinant BChE with cocaine offers insights into cocaine detoxification | | Descriptor: | BENZOIC ACID, Cholinesterase | | Authors: | Asojo, O.A, Ngamelue, M.N, Homma, K, Lockridge, O. | | Deposit date: | 2010-08-04 | | Release date: | 2011-04-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Cocrystallization studies of full-length recombinant butyrylcholinesterase (BChE) with cocaine.
Acta Crystallogr.,Sect.F, 67, 2011
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7ZW3
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8AI7
 | | Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate | | 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, 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol, ... | | Authors: | Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F. | | Deposit date: | 2022-07-25 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.
Eur.J.Med.Chem., 247, 2023
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5TYM
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5TYP
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5TYK
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5TYL
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5TYJ
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5TYO
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5TYN
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8CGO
 | | 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
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