8SJ3
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7UON
| CTX-M-14 Y105W mutant | Descriptor: | Beta-lactamase, PHOSPHATE ION | Authors: | Judge, A, Hu, L, Sankaran, B, Van Riper, J, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2022-04-13 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mapping the determinants of catalysis and substrate specificity of the antibiotic resistance enzyme CTX-M beta-lactamase. Commun Biol, 6, 2023
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7URB
| Sars-Cov2 Main Protease in complex with CDD-1733 | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide, 3C-like proteinase | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | Deposit date: | 2022-04-21 | Release date: | 2023-07-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors. Commun Chem, 6, 2023
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7US4
| Sars-Cov2 Main Protease in complex with CDD-1819 | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | Deposit date: | 2022-04-22 | Release date: | 2023-07-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors. Commun Chem, 6, 2023
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8SQF
| OXA-48 bound to inhibitor CDD-2725 | Descriptor: | (1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid, BICARBONATE ION, Beta-lactamase | Authors: | Park, S, Judge, A, Fan, J, Sankaran, B, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2023-05-04 | Release date: | 2024-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Exploiting the Carboxylate-Binding Pocket of beta-Lactamase Enzymes Using a Focused DNA-Encoded Chemical Library. J.Med.Chem., 67, 2024
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8SQG
| OXA-48 bound to inhibitor CDD-2801 | Descriptor: | (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid, BICARBONATE ION, Beta-lactamase | Authors: | Park, S, Judge, A, Fan, J, Sankaran, B, Palzkill, T. | Deposit date: | 2023-05-04 | Release date: | 2024-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Exploiting the Carboxylate-Binding Pocket of beta-Lactamase Enzymes Using a Focused DNA-Encoded Chemical Library. J.Med.Chem., 67, 2024
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7S5S
| CTX-M-15 WT in complex with BLIP WT | Descriptor: | Beta-lactamase, Beta-lactamase inhibitory protein | Authors: | Lu, S, Palzkill, T, Hu, L.Y, Prasad, B.V.V, Sankaran, B. | Deposit date: | 2021-09-11 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An active site loop toggles between conformations to control antibiotic hydrolysis and inhibition potency for CTX-M beta-lactamase drug-resistance enzymes. Nat Commun, 13, 2022
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7K2W
| Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed cefotaxime | Descriptor: | Beta-lactamase, CEFOTAXIME, C3' cleaved, ... | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | Deposit date: | 2020-09-09 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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7K2Y
| Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed ampicillin | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | Deposit date: | 2020-09-09 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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7K2X
| Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase | Descriptor: | Beta-lactamase, GLYCEROL | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | Deposit date: | 2020-09-09 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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7UR9
| SARS-Cov2 Main protease in complex with inhibitor CDD-1845 | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase nsp5 | Authors: | Lu, S, Palzkill, T. | Deposit date: | 2022-04-21 | Release date: | 2023-07-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors. Commun Chem, 6, 2023
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