2WJO
 
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8V52
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5KH2
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6E3M
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, ... | | Authors: | Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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6E3N
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-4-oxo-6-(o-tolyl)-1,4-dihydropyridine-2-carboxylic acid | | Descriptor: | 3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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6E3O
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid | | Descriptor: | 6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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6E3P
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 6-(3-(1H-tetrazol-5-yl)phenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid | | Descriptor: | 3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-14 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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6E4C
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-6-(2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, ... | | Authors: | Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-17 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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6E6V
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, ... | | Authors: | Dick, B.L, Morrison, C.N, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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6E6W
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-6-(2-methyl-4-(1H-tetrazol-5-yl)phenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid | | Descriptor: | 3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Dick, B.L, Morrison, C.N, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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6E6X
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 1-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxy-2-methylpyridin-4(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one, MANGANESE (II) ION, ... | | Authors: | Dick, B.L, Morrison, C.N, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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5JCX
 | | Trypanosoma brucei PTR1 in complex with inhibitor NP-29 | | Descriptor: | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | | Deposit date: | 2016-04-15 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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5JDI
 | | Trypanosoma brucei PTR1 in complex with cofactor and inhibitor NMT-H024 (compound 2) | | Descriptor: | 3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | | Deposit date: | 2016-04-16 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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7DHL
 | | Crystal structure of FGFR3 in complex with pyrimidine derivative | | Descriptor: | 5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine, Fibroblast growth factor receptor 3 | | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-02-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Synthesis and structure-activity relationships of pyrimidine derivatives as potent and orally active FGFR3 inhibitors with both increased systemic exposure and enhanced in vitro potency.
Bioorg.Med.Chem., 33, 2021
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5KH5
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5JDC
 | | Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin) | | Descriptor: | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Pozzi, C, Di Pisa, F, Landi, G, Dello Iacono, L. | | Deposit date: | 2016-04-16 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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5KH4
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5JCJ
 | | Trypanosoma brucei PTR1 in complex with inhibitor NMT-H037 (compound 7) | | Descriptor: | 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | | Deposit date: | 2016-04-15 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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6CBY
 | | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975 | | Descriptor: | N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone | | Authors: | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-05 | | Release date: | 2018-03-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase.
J.Med.Chem., 62, 2019
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5NIQ
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4FLH
 | | Crystal structure of human PI3K-gamma in complex with AMG511 | | Descriptor: | 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-06-14 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511.
J.Med.Chem., 55, 2012
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4LSJ
 | | Crystal Structure of the Glucocorticoid Receptor Ligand Binding Domain Bound to a Dibenzoxapine Sulfonamide | | Descriptor: | D30 peptide, Glucocorticoid receptor, N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide | | Authors: | Carson, M, Luz, J.G, Clawson, D, Coghlan, M. | | Deposit date: | 2013-07-22 | | Release date: | 2014-01-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Glucocorticoid receptor modulators informed by crystallography lead to a new rationale for receptor selectivity, function, and implications for structure-based design.
J.Med.Chem., 57, 2014
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4CJX
 | | The crystal structure of Trypanosoma brucei N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor | | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, C-1-TETRAHYDROFOLATE SYNTHASE, CYTOPLASMIC, ... | | Authors: | Eadsforth, T.C, Hunter, W.N. | | Deposit date: | 2013-12-23 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Characterization of 2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl Ureido Based Inhibitors of Trypanosoma Brucei Fold and Testing for Antiparasitic Activity.
J.Med.Chem., 58, 2015
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5FC4
 | | Mcl-1 complexed with small molecule inhibitor | | Descriptor: | 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol, 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B. | | Deposit date: | 2015-12-14 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
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5FDR
 | | Mcl-1 complexed with small molecule inhibitor | | Descriptor: | 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B. | | Deposit date: | 2015-12-16 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
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