6B8U
 
 | | Crystals Structure of B-Raf kinase domain in complex with an Imidazopyridinyl benzamide inhibitor | | Descriptor: | Serine/threonine-protein kinase B-raf, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide | | Authors: | Appleton, B.A, Murray, J, Shafer, C.M. | | Deposit date: | 2017-10-09 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6CHM
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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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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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6UIB
 | | Crystal structure of IL23 bound to peptide 23-652 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-12 subunit beta, Interleukin-23 subunit alpha, ... | | Authors: | Durbin, J.D, Wang, J, Afshar, S. | | Deposit date: | 2019-09-30 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Integration of phage and yeast display platforms: A reliable and cost effective approach for binning of peptides as displayed on-phage.
Plos One, 15, 2020
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5ULA
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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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6CHP
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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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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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6CCS
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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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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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6CCO
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6CCQ
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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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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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3CIB
 | | Structure of BACE Bound to SCH727596 | | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2008-03-11 | | Release date: | 2008-06-10 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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6LHE
 | | Crystal Structure of Gold-bound NDM-1 | | Descriptor: | GOLD ION, Metallo-beta-lactamase type 2, SULFATE ION | | Authors: | Wang, H, Sun, H, Wang, M. | | Deposit date: | 2019-12-07 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.206 Å) | | Cite: | Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
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4OJQ
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7YQB
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7YQG
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4OKS
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4Q9H
 | | P-glycoprotein at 3.4 A resolution | | Descriptor: | Multidrug resistance protein 1A | | Authors: | McGrath, A.P, Szewczyk, P, Chang, G. | | Deposit date: | 2014-05-01 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Snapshots of ligand entry, malleable binding and induced helical movement in P-glycoprotein.
Acta Crystallogr.,Sect.D, 71, 2015
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4Q9J
 | | P-glycoprotein cocrystallised with QZ-Val | | Descriptor: | Multidrug resistance protein 1A, N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID | | Authors: | McGrath, A.P, Szewczyk, P, Chang, G. | | Deposit date: | 2014-05-01 | | Release date: | 2015-03-04 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Snapshots of ligand entry, malleable binding and induced helical movement in P-glycoprotein.
Acta Crystallogr.,Sect.D, 71, 2015
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