8DZC
 
 | | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor 17 | | Descriptor: | (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate, 3C-like proteinase nsp5, GLYCEROL | | Authors: | Sacco, M, Chen, Y. | | Deposit date: | 2022-08-06 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Development of the Safe and Broad-Spectrum Aldehyde and Ketoamide Mpro inhibitors Derived from the Constrained alpha , gamma-AA Peptide Scaffold.
Chemistry, 29, 2023
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7DWA
 | | Structure of a novel beta-mannanase BaMan113A with mannotriose, N236Y mutation | | Descriptor: | Endo-beta-1,4-mannanase, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose | | Authors: | Liu, W.T, Liu, W.D, Zheng, Y.Y. | | Deposit date: | 2021-01-15 | | Release date: | 2021-06-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Functional and structural investigation of a novel beta-mannanase BaMan113A from Bacillus sp. N16-5.
Int.J.Biol.Macromol., 182, 2021
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7DV7
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7DW8
 | | Structure of a novel beta-mannanase BaMan113A with mannobiose, N236Y mutation. | | Descriptor: | Endo-beta-1,4-mannanase, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | | Authors: | Liu, W.T, Liu, W.D, Zheng, Y.Y. | | Deposit date: | 2021-01-15 | | Release date: | 2021-06-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Functional and structural investigation of a novel beta-mannanase BaMan113A from Bacillus sp. N16-5.
Int.J.Biol.Macromol., 182, 2021
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7DVJ
 | | Structure of beta-mannanase BaMan113A with mannobiose | | Descriptor: | Endo-beta-1,4-mannanase, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | | Authors: | Liu, W.T, Liu, W.D, Zheng, Y.Y. | | Deposit date: | 2021-01-13 | | Release date: | 2021-06-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Functional and structural investigation of a novel beta-mannanase BaMan113A from Bacillus sp. N16-5.
Int.J.Biol.Macromol., 182, 2021
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7DVZ
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3B61
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3B5D
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3B62
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7JRE
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5Y1K
 | | Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2-chlorobenzyl)ureido)-N-hydroxy-4-methylpentanamide | | Descriptor: | (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide, GLYCEROL, M1 family aminopeptidase, ... | | Authors: | Marapaka, A.K, Zhang, Y, Addlagatta, A. | | Deposit date: | 2017-07-20 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Development of peptidomimetic hydroxamates as PfA-M1 and PfA-M17 dual inhibitors: Biological evaluation and structural characterization by cocrystallization
Chin.Chem.Lett., 33, 2022
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5Y1Q
 | | Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(3-chlorobenzyl)ureido)-N-hydroxy-4-methylpentanamide | | Descriptor: | (2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide, M1 family aminopeptidase, MAGNESIUM ION, ... | | Authors: | Marapaka, A.K, Zhang, Y, Addlagatta, A. | | Deposit date: | 2017-07-21 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Development of peptidomimetic hydroxamates as PfA-M1 and PfA-M17 dual inhibitors: Biological evaluation and structural characterization by cocrystallization
Chin.Chem.Lett., 33, 2022
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7WUH
 | | SARS-CoV-2 Spike in complex with Fab of m31A7 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chen, X, Wu, Y.-M. | | Deposit date: | 2022-02-08 | | Release date: | 2022-03-23 | | Last modified: | 2022-07-06 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Vaccination with SARS-CoV-2 spike protein lacking glycan shields elicits enhanced protective responses in animal models.
Sci Transl Med, 14, 2022
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2LY0
 | | Solution NMR structure of the influenza A virus S31N mutant (19-49) in presence of drug M2WJ332 | | Descriptor: | (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium, Membrane ion channel M2 | | Authors: | Wu, Y, Wang, J, DeGrado, W. | | Deposit date: | 2012-09-10 | | Release date: | 2013-01-09 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus.
Proc.Natl.Acad.Sci.USA, 110, 2013
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2MUV
 | | NOE-based model of the influenza A virus M2 (19-49) bound to drug 11 | | Descriptor: | (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium, Matrix protein 2 | | Authors: | Wu, Y, Wang, J, DeGrado, W. | | Deposit date: | 2014-09-18 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Flipping in the Pore: Discovery of Dual Inhibitors That Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel.
J.Am.Chem.Soc., 136, 2014
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5VO1
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5VO2
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5Y1T
 | | Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2,3-dimethylbenzyl)ureido)-N-hydroxy-4-methylpentanamide | | Descriptor: | (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide, GLYCEROL, M1 family aminopeptidase, ... | | Authors: | Marapaka, A.K, Zhang, Y, Addlagatta, A. | | Deposit date: | 2017-07-21 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Development of peptidomimetic hydroxamates as PfA-M1 and PfA-M17 dual inhibitors: Biological evaluation and structural characterization by cocrystallization
Chin.Chem.Lett., 33, 2022
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5WYH
 | | Crystal structure of RidL(1-200) complexed with VPS29 | | Descriptor: | GLYCEROL, Interaptin, Vacuolar protein sorting-associated protein 29 | | Authors: | Yao, J, Sun, Q, Jia, D. | | Deposit date: | 2017-01-13 | | Release date: | 2018-01-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Mechanism of inhibition of retromer transport by the bacterial effector RidL.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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2MUW
 | | NOE-based model of the influenza A virus N31S mutant (19-49) bound to drug 11 | | Descriptor: | (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium, Matrix protein 2 | | Authors: | Wu, Y, Wang, J, DeGrado, W. | | Deposit date: | 2014-09-18 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Flipping in the Pore: Discovery of Dual Inhibitors That Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel.
J.Am.Chem.Soc., 136, 2014
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4NJL
 | | Crystal structure of middle east respiratory syndrome coronavirus S2 protein fusion core | | Descriptor: | S protein, TRIETHYLENE GLYCOL | | Authors: | Zhu, Y, Lu, L, Qin, L, Ye, S, Jiang, S, Zhang, R. | | Deposit date: | 2013-11-10 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based discovery of Middle East respiratory syndrome coronavirus fusion inhibitor.
Nat Commun, 5, 2014
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5CIO
 | | Crystal structure of PqqF | | Descriptor: | ZINC ION, pyrroloquinoline quinone biosynthesis protein PqqF | | Authors: | Wei, Q, Xu, D, Ran, T, Wang, W. | | Deposit date: | 2015-07-13 | | Release date: | 2016-06-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure and Function of PqqF Protein in the Pyrroloquinoline Quinone Biosynthetic Pathway
J.Biol.Chem., 291, 2016
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7WUE
 | | Crystal structure of SARS-CoV-2 Receptor Binding Domain in complex with the monoclonal antibody m31A7 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mohapatra, A. | | Deposit date: | 2022-02-08 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Vaccination with SARS-CoV-2 spike protein lacking glycan shields elicits enhanced protective responses in animal models.
Sci Transl Med, 14, 2022
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5CEO
 | | DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile | | Descriptor: | 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | HARRIS, S.F, YIN, J. | | Deposit date: | 2015-07-07 | | Release date: | 2015-10-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
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5CEN
 | | Crystal structure of DLK (kinase domain) | | Descriptor: | Mitogen-activated protein kinase kinase kinase 12 | | Authors: | HARRIS, S.F, YIN, J. | | Deposit date: | 2015-07-07 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
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