5MF3
 
 | | NMR solution structure of Harzianin HK-VI in SDS micelles | | Descriptor: | Harzianin HK-VI | | Authors: | Kara, S, Zamora-Carreras, H, Afonin, S, Grage, S.L, Ulrich, A.S, Jimenez, M.A. | | Deposit date: | 2016-11-17 | | Release date: | 2018-06-13 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | 11-mer peptaibol Harzianin HK-VI: conformational and biological analysis
To Be Published
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5MF8
 | | NMR solution structure of Harzianin HK-VI in trifluoroethanol | | Descriptor: | Harzianin HK-VI | | Authors: | Kara, S, Zamora-Carreras, H, Afonin, S, Grage, S.L, Ulrich, A.S, Jimenez, M.A. | | Deposit date: | 2016-11-17 | | Release date: | 2018-06-13 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | 11-mer peptaibol Harzianin HK-VI: conformational and biological analysis
To Be Published
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5M9Y
 | | NMR solution structure of Harzianin HK-VI in DPC micelles | | Descriptor: | Harzianin HK-VI | | Authors: | Kara, S, Zamora-Carreras, H, Afonin, S, Grage, S.L, Ulrich, A.S, Jimenez, M.A. | | Deposit date: | 2016-11-02 | | Release date: | 2018-02-28 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | 11-mer peptaibol Harzianin VI: conformational and biological analysis
To Be Published
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7R6J
 | | Co-crystal structure of Chaetomium glucosidase with compound 1 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-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-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2021-06-22 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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6R0H
 | | Glycogen Phosphorylase b in complex with 3 | | Descriptor: | 3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide, Glycogen phosphorylase, muscle form, ... | | Authors: | Tsagkarakou, S.A, Koulas, M.S, Kyriakis, E, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-03-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | High Consistency of Structure-Based Design and X-Ray Crystallography: Design, Synthesis, Kinetic Evaluation and Crystallographic Binding Mode Determination of Biphenyl-N-acyl-beta-d-Glucopyranosylamines as Glycogen Phosphorylase Inhibitors.
Molecules, 24, 2019
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8EID
 | | Co-crystal structure of Chaetomium glucosidase with compound 14 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8EPR
 | | Co-crystal structure of Chaetomium glucosidase with compound 19 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-10-06 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8EQ7
 | | Co-crystal structure of Chaetomium glucosidase with compound 20 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-10-07 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8E5U
 | | Co-crystal structure of Chaetomium glucosidase with compound 9 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-22 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8E3J
 | | Co-crystal structure of Chaetomium glucosidase with compound 4 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8E3P
 | | Co-crystal structure of Chaetomium glucosidase with compound 5 | | Descriptor: | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8E4Z
 | | Co-crystal structure of Chaetomium glucosidase with compound 8 | | Descriptor: | (2R,3R,4R,5S)-1-(6-{[(4P)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-19 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8ECW
 | | Co-crystal structure of Chaetomium glucosidase with compound 11 | | Descriptor: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8EGV
 | | Co-crystal structure of Chaetomium glucosidase with compound 12 | | Descriptor: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-13 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8EHP
 | | Co-crystal structure of Chaetomium glucosidase with compound 13 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8ELE
 | | Co-crystal structure of Chaetomium glucosidase with compound 16 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-23 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8E4I
 | | Co-crystal structure of Chaetomium glucosidase with compound 6 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8E6G
 | | Co-crystal structure of Chaetomium glucosidase with compound 10 | | Descriptor: | (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-22 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8EKN
 | | Co-crystal structure of Chaetomium glucosidase with compound 15 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-21 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8E4K
 | | Co-crystal structure of Chaetomium glucosidase with compound 7 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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6ICR
 | | LdCoroCC mutant- C482A | | Descriptor: | 1,2-ETHANEDIOL, Coronin-like protein | | Authors: | Karade, S.S, Srivastava, V.K, Ansari, A, Pratap, J.V. | | Deposit date: | 2018-09-06 | | Release date: | 2019-10-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Molecular and structural analysis of a mechanical transition of helices in the L. donovani coronin coiled-coil domain.
Int.J.Biol.Macromol., 143, 2020
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8EPJ
 | | Co-crystal structure of Chaetomium glucosidase with compound 17 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-10-05 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8EQX
 | | Co-crystal structure of Chaetomium glucosidase with compound 21 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-10-10 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8ETL
 | | Co-crystal structure of Chaetomium glucosidase with compound 24 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-10-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8ETO
 | | Co-crystal structure of Chaetomium glucosidase with compound 25 | | Descriptor: | (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, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-10-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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