5JBN
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6B7C
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![BU of 6b7c by Molmil](/molmil-images/mine/6b7c) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine, ... | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | Deposit date: | 2017-10-03 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.564 Å) | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc., 139, 2017
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6CCK
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![BU of 6cck by Molmil](/molmil-images/mine/6cck) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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1QJC
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![BU of 1qjc by Molmil](/molmil-images/mine/1qjc) | |
6CCL
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![BU of 6ccl by Molmil](/molmil-images/mine/6ccl) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine | Descriptor: | 1-benzyl-1H-imidazo[4,5-b]pyridine, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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1H1T
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![BU of 1h1t by Molmil](/molmil-images/mine/1h1t) | |
6CHQ
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![BU of 6chq by Molmil](/molmil-images/mine/6chq) | Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Descriptor: | 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CCM
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![BU of 6ccm by Molmil](/molmil-images/mine/6ccm) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6B7D
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![BU of 6b7d by Molmil](/molmil-images/mine/6b7d) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine | Descriptor: | 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine, DIMETHYL SULFOXIDE, POTASSIUM ION, ... | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | Deposit date: | 2017-10-03 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc., 139, 2017
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1B6T
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![BU of 1b6t by Molmil](/molmil-images/mine/1b6t) | |
6CCO
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![BU of 6cco by Molmil](/molmil-images/mine/6cco) | |
1GN8
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![BU of 1gn8 by Molmil](/molmil-images/mine/1gn8) | |
6CHO
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![BU of 6cho by Molmil](/molmil-images/mine/6cho) | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CCN
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![BU of 6ccn by Molmil](/molmil-images/mine/6ccn) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide | Descriptor: | (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide, Phosphopantetheine adenylyltransferase, SULFATE ION | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCQ
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![BU of 6ccq by Molmil](/molmil-images/mine/6ccq) | |
6CHP
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![BU of 6chp by Molmil](/molmil-images/mine/6chp) | |
6B7B
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![BU of 6b7b by Molmil](/molmil-images/mine/6b7b) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 5-methoxy-2-methyl-1H-indole | Descriptor: | 5-methoxy-2-methyl-1H-indole, DIMETHYL SULFOXIDE, PYROPHOSPHATE 2-, ... | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | Deposit date: | 2017-10-03 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc., 139, 2017
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6B7A
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![BU of 6b7a by Molmil](/molmil-images/mine/6b7a) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol | Descriptor: | 2-methyl-1H-benzimidazol-7-ol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | Deposit date: | 2017-10-03 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.991 Å) | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc., 139, 2017
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6CHN
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![BU of 6chn by Molmil](/molmil-images/mine/6chn) | Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate | Descriptor: | DI(HYDROXYETHYL)ETHER, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CKW
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![BU of 6ckw by Molmil](/molmil-images/mine/6ckw) | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile | Descriptor: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-03-01 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CCS
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6B7E
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![BU of 6b7e by Molmil](/molmil-images/mine/6b7e) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one | Descriptor: | (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | Deposit date: | 2017-10-03 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.104 Å) | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc., 139, 2017
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6CHL
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![BU of 6chl by Molmil](/molmil-images/mine/6chl) | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CHM
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![BU of 6chm by Molmil](/molmil-images/mine/6chm) | |
6B7F
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![BU of 6b7f by Molmil](/molmil-images/mine/6b7f) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-1-one | Descriptor: | (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | Deposit date: | 2017-10-03 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.562 Å) | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc., 139, 2017
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