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4RCW
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BU of 4rcw by Molmil
Crystal structure of human Slitrk1
分子名称: SLIT and NTRK-like protein 1
著者Kim, H.M, Park, B.S, Kim, D, Lee, S.G.
登録日2014-09-17
公開日2014-11-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.1925 Å)
主引用文献Structural basis for LAR-RPTP/Slitrk complex-mediated synaptic adhesion.
Nat Commun, 5, 2014
7QBR
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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
分子名称: 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, ...
著者Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X.
登録日2021-11-19
公開日2022-11-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
7QBQ
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Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide
分子名称: 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, ...
著者Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X.
登録日2021-11-19
公開日2022-11-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
3H6S
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Structure of clitocypin - cathepsin V complex
分子名称: Cathepsin L2, Clitocypin analog, SULFATE ION
著者Renko, M, Sabotic, J, Brzin, J, Turk, D.
登録日2009-04-23
公開日2009-10-20
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Versatile loops in mycocypins inhibit three protease families.
J.Biol.Chem., 285, 2010
3H6R
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Clitocypin, a beta-trefoil cysteine protease inhibitor
分子名称: Clitocypin analog
著者Renko, M, Sabotic, J, Brzin, J, Turk, D.
登録日2009-04-23
公開日2009-10-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.948 Å)
主引用文献Versatile loops in mycocypins inhibit three protease families.
J.Biol.Chem., 285, 2010
3H6Q
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Macrocypin, a beta-trefoil cysteine protease inhibitor
分子名称: Macrocypin 1a
著者Renko, M, Sabotic, J, Brzin, J, Turk, D.
登録日2009-04-23
公開日2009-10-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.643 Å)
主引用文献Versatile loops in mycocypins inhibit three protease families.
J.Biol.Chem., 285, 2010
5NN0
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Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide.
分子名称: 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Coquelle, N, Brus, B, Colletier, J.P.
登録日2017-04-07
公開日2018-03-14
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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
7ZPB
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Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde
分子名称: 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, ...
著者Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X.
登録日2022-04-27
公開日2023-02-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
7ZW3
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Crystal Structure of human MAO B in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide (inhibitor 19)
分子名称: 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Binda, C, Gottinger, A.
登録日2022-05-18
公開日2023-03-29
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
6F7Q
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Human Butyrylcholinesterase complexed with N-Propargyliperidines
分子名称: 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, ...
著者Coquelle, N, Knez, D, Colletier, J.P, Gobec, S.
登録日2017-12-11
公開日2018-09-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities.
Eur.J.Med.Chem., 156, 2018
1IZY
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Crystal structure of Hsp31
分子名称: Hsp31
著者Cha, S.S, Lee, S.J.
登録日2002-10-16
公開日2003-10-16
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain
J.Biol.Chem., 278, 2003
6QAC
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Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide
分子名称: (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, ...
著者Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S.
登録日2018-12-19
公開日2019-03-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.771 Å)
主引用文献Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
6QAD
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Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide
分子名称: (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, ...
著者Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S.
登録日2018-12-19
公開日2019-03-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.497 Å)
主引用文献Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
6QAE
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Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine
分子名称: 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, ...
著者Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S.
登録日2018-12-19
公開日2019-03-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.487 Å)
主引用文献Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
6QAA
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BU of 6qaa by Molmil
Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide
分子名称: 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, ...
著者Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S.
登録日2018-12-19
公開日2019-03-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
6QAB
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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
分子名称: 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, ...
著者Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S.
登録日2018-12-19
公開日2019-03-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
3E0F
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Crystal structure of a putative metal-dependent phosphoesterase (bad_1165) from bifidobacterium adolescentis atcc 15703 at 2.40 A resolution
分子名称: ACETATE ION, FE (III) ION, PHOSPHATE ION, ...
著者Joint Center for Structural Genomics (JCSG)
登録日2008-07-31
公開日2008-09-02
最終更新日2023-02-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of a metal-dependent phosphoesterase (YP_910028.1) from Bifidobacterium adolescentis: Computational prediction and experimental validation of phosphoesterase activity.
Proteins, 79, 2011
7ZNX
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Crystal structure of cocaprin 1, inhibitor of cysteine and aspartic proteases from Coprinopsis cinerea
分子名称: Cocaprin 1
著者Renko, M, Turk, D, Sabotic, J.
登録日2022-04-22
公開日2022-06-01
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Cocaprins, beta-Trefoil Fold Inhibitors of Cysteine and Aspartic Proteases from Coprinopsis cinerea.
Int J Mol Sci, 23, 2022
1IZZ
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BU of 1izz by Molmil
Crystal structure of Hsp31
分子名称: Hsp31
著者Cha, S.S, Lee, S.J.
登録日2002-10-16
公開日2003-10-16
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain
J.Biol.Chem., 278, 2003
1J42
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Crystal Structure of Human DJ-1
分子名称: RNA-binding protein regulatory subunit
著者Cha, S.S.
登録日2003-02-26
公開日2004-02-03
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain.
J.Biol.Chem., 278, 2003
8SUR
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TMEM16F bound with Niclosamide
分子名称: 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, ...
著者Feng, S, Cheng, Y.
登録日2023-05-13
公開日2023-09-06
最終更新日2023-11-01
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
8SUN
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BU of 8sun by Molmil
TMEM16F 1PBC
分子名称: 1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, ...
著者Wu, H, Feng, S, Cheng, Y.
登録日2023-05-12
公開日2023-10-11
実験手法ELECTRON MICROSCOPY (3.12 Å)
主引用文献Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
8TAG
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TMEM16F, with Calcium and PIP2, no inhibitor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION
著者Feng, S, Cheng, Y.
登録日2023-06-27
公開日2023-09-06
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
8TAL
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TMEM16F, with Calcium and PIP2, no inhibitor, Cl1
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION
著者Wu, H, Feng, S, Cheng, Y.
登録日2023-06-27
公開日2023-09-06
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023
8TAI
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TMEM16F, with Calcium and PIP2, no inhibitor, Cl2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION
著者Wu, H, Feng, S, Cheng, Y.
登録日2023-06-27
公開日2023-09-06
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase.
Nat Commun, 14, 2023

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