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7XO0
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BU of 7xo0 by Molmil
Minor polymorph inalpha-synuclein fibril seeded by cerebrospinal fluid from a mid-to-late stage (mid-PD-1) Parkinson's disease patient
分子名称: Alpha-synuclein
著者Fan, Y, Sun, Y.P, Wang, J, Liu, C.
登録日2022-04-30
公開日2022-11-30
最終更新日2023-01-25
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Conformational change of alpha-synuclein fibrils in cerebrospinal fluid from different clinical phases of Parkinson's disease.
Structure, 31, 2023
7XO2
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BU of 7xo2 by Molmil
Minor polymorph in alpha-synuclein fibril seeded by cerebrospinal fluid from a mid-to-late stage (mid-PD-4) Parkinson's disease patient
分子名称: Alpha-synuclein
著者Fan, Y, Sun, Y.P, Wang, J, Liu, C.
登録日2022-04-30
公開日2022-11-30
最終更新日2023-01-25
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Conformational change of alpha-synuclein fibrils in cerebrospinal fluid from different clinical phases of Parkinson's disease.
Structure, 31, 2023
4R9S
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BU of 4r9s by Molmil
Mycobacterium tuberculosis InhA bound to NITD-916
分子名称: 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Noble, C.G.
登録日2014-09-07
公開日2015-01-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Direct inhibitors of InhA are active against Mycobacterium tuberculosis
Sci Transl Med, 7, 2015
4R9R
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Mycobacterium tuberculosis InhA bound to NITD-564
分子名称: 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Noble, C.G.
登録日2014-09-07
公開日2015-01-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Direct inhibitors of InhA are active against Mycobacterium tuberculosis
Sci Transl Med, 7, 2015
5YJO
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BU of 5yjo by Molmil
Crystal structure of SmyD3 in complex with covalent inhibitor 4
分子名称: Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ZINC ION, ...
著者Baburajendran, N, Anna E, J.
登録日2017-10-11
公開日2018-10-17
最終更新日2019-07-10
実験手法X-RAY DIFFRACTION (2.135 Å)
主引用文献Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3.
Acs Med.Chem.Lett., 10, 2019
8EPJ
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BU of 8epj by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 17
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-05
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EUX
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BU of 8eux by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 28
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-19
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EKN
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BU of 8ekn by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 15
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-methyl-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-09-21
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8ELE
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BU of 8ele by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 16
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-09-23
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8ETO
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Co-crystal structure of Chaetomium glucosidase with compound 25
分子名称: (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-17
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EHP
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BU of 8ehp by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 13
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-09-14
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8ETL
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Co-crystal structure of Chaetomium glucosidase with compound 24
分子名称: (1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-17
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EUT
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BU of 8eut by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 27
分子名称: (2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-19
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8ER4
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BU of 8er4 by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 23
分子名称: (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-11
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EUD
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BU of 8eud by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 22
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-18
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EUR
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BU of 8eur by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 26
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-19
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EPO
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Co-crystal structure of Chaetomium glucosidase with compound 18
分子名称: (3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-06
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EQX
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Co-crystal structure of Chaetomium glucosidase with compound 21
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-10
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EPR
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BU of 8epr by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 19
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-06
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EQ7
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Co-crystal structure of Chaetomium glucosidase with compound 20
分子名称: (2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-10-07
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EID
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BU of 8eid by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 14
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-09-14
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8EQA
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BU of 8eqa by Molmil
Crystal structure of human anti-N1 neuraminidase 2H08 Fab
分子名称: 2H08 Fab heavy chain, 2H08 Fab light chain, ZINC ION
著者Zhu, X, Wilson, I.A.
登録日2022-10-07
公開日2023-08-09
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Human anti-N1 monoclonal antibodies elicited by pandemic H1N1 virus infection broadly inhibit HxN1 viruses in vitro and in vivo.
Immunity, 56, 2023
8EQC
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BU of 8eqc by Molmil
Crystal structure of human anti-N1 neuraminidase 3H03 Fab
分子名称: 3H03 Fab heavy chain, 3H03 Fab light chain, PHOSPHATE ION
著者Zhu, X, Wilson, I.A.
登録日2022-10-07
公開日2023-08-09
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Human anti-N1 monoclonal antibodies elicited by pandemic H1N1 virus infection broadly inhibit HxN1 viruses in vitro and in vivo.
Immunity, 56, 2023
6IJL
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BU of 6ijl by Molmil
Crystal structure of SmyD3 in complex with covalent inhibitor 5
分子名称: Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ZINC ION, ...
著者Baburajendran, N, Joy, J.
登録日2018-10-10
公開日2019-08-14
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.351 Å)
主引用文献Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3.
Acs Med.Chem.Lett., 10, 2019
6M87
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Fab 10A6 in complex with MPTS
分子名称: 8-methoxypyrene-1,3,6-trisulfonic acid, Fab 10A6 heavy chain, Fab 10A6 light chain, ...
著者Stanfield, R.L, Wilson, I.A.
登録日2018-08-21
公開日2019-07-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.609 Å)
主引用文献Structure and Dynamics of Stacking Interactions in an Antibody Binding Site.
Biochemistry, 58, 2019

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