7T3F
 
 | | Development of BRD4 inhibitors as arsenicals antidotes | | Descriptor: | 4-fluoro-3-methyl-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Wu, M, Yatchang, M, Mathew, B, Zhai, L, Ruiz, P, Bostwick, R, Augelli-Szafran, C.E, Suto, M.J. | | Deposit date: | 2021-12-07 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Development of BRD4 inhibitors as anti-inflammatory agents and antidotes for arsenicals.
Bioorg.Med.Chem.Lett., 64, 2022
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6B72
 | | A novel HIV-1 Nef dimer interface induced by a single octyl-glucoside molecule | | Descriptor: | Protein Nef, octyl beta-D-glucopyranoside | | Authors: | Wu, M, Augelli-Szafran, C.E, Ptak, R.G, Smithgall, T.E. | | Deposit date: | 2017-10-03 | | Release date: | 2018-02-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | A single beta-octyl glucoside molecule induces HIV-1 Nef dimer formation in the absence of partner protein binding.
PLoS ONE, 13, 2018
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6W7H
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | 6-methyl-2-oxo-2,5-dihydropyrimidine-4-carboxylic acid, Nonstructural polyprotein | | Authors: | Zhang, S, Garzan, A, Augelli-Szafran, C.E, Pathak, A.K, Wu, M. | | Deposit date: | 2020-03-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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6W8M
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid, Nonstructural polyprotein | | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | | Deposit date: | 2020-03-20 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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6W8K
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | 5,6-dimethyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid, Nonstructural polyprotein | | Authors: | Zhang, S, Garzan, A, Augelli-Szafran, C.E, Pathak, A.K, Wu, M. | | Deposit date: | 2020-03-20 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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6W8Z
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | Nonstructural polyprotein, methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate | | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | | Deposit date: | 2020-03-21 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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6W8Y
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | 2-oxo-2,3-dihydropyrimidine-4-carboxylic acid, Nonstructural polyprotein | | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | | Deposit date: | 2020-03-21 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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6W91
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | Nonstructural polyprotein, methyl 2-oxo-2,5-dihydropyrimidine-4-carboxylate | | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | | Deposit date: | 2020-03-21 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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6W8Q
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid, Nonstructural polyprotein | | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | | Deposit date: | 2020-03-21 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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7T91
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6W0T
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6VUQ
 | | Crystal structure of CHIKV nsP3 macrodomain soaked with ADP-ribose | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Nonstructural polyprotein | | Authors: | Wu, M. | | Deposit date: | 2020-02-16 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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