6OYT
 
 | | ASK1 kinase domain in complex with GS-4997 | | Descriptor: | 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide, ACETATE ION, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-05-15 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.824 Å) | | Cite: | Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors.
J.Med.Chem., 62, 2019
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6OYW
 | | ASK1 kinase domain in complex with Compound 11 | | Descriptor: | (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-05-15 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors.
J.Med.Chem., 62, 2019
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7MU6
 | | Ask1 bound to compound 28 | | Descriptor: | 2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Chodaparambil, J.V, Marcotte, D.J. | | Deposit date: | 2021-05-14 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.165 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation In Vivo.
J.Med.Chem., 64, 2021
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8TVN
 | | IRAK4 in complex with compound 23 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide | | Authors: | Metrick, C.M, Chodaparambil, J.V. | | Deposit date: | 2023-08-18 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Tiny Pocket Packs a Punch: Leveraging Pyridones for the Discovery of CNS-Penetrant Aza-indazole IRAK4 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8TVM
 | | IRAK4 in complex with compound 24 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide | | Authors: | Metrick, C.M, Chodaparambil, J.V. | | Deposit date: | 2023-08-18 | | Release date: | 2024-06-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Tiny Pocket Packs a Punch: Leveraging Pyridones for the Discovery of CNS-Penetrant Aza-indazole IRAK4 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8TX0
 | | IRAK4 in complex with compound | | Descriptor: | 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, SODIUM ION, ... | | Authors: | Metrick, C.M, Chodaparambil, J.V. | | Deposit date: | 2023-08-21 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of BIO-8169─A Highly Potent, Selective, and Brain-Penetrant IRAK4 Inhibitor for the Treatment of Neuroinflammation.
J.Med.Chem., 67, 2024
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5J5T
 | | GLK co-crystal structure with aminopyrrolopyrimidine inhibitor | | Descriptor: | 5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine, Mitogen-activated protein kinase kinase kinase kinase 3 | | Authors: | Silvian, L.F, Marcotte, D. | | Deposit date: | 2016-04-03 | | Release date: | 2016-10-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Germinal-center kinase-like kinase co-crystal structure reveals a swapped activation loop and C-terminal extension.
Protein Sci., 26, 2017
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2GMX
 | | Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity | | Descriptor: | C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE, ... | | Authors: | Abad-Zapatero, C. | | Deposit date: | 2006-04-07 | | Release date: | 2006-06-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity.
J.Med.Chem., 49, 2006
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3O17
 | | Crystal Structure of JNK1-alpha1 isoform | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE, ... | | Authors: | Abad-Zapatero, C. | | Deposit date: | 2010-07-20 | | Release date: | 2011-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure of JNK1-alpha1 isoform
TO BE PUBLISHED
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3NEW
 | | p38-alpha complexed with Compound 10 | | Descriptor: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | | Authors: | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | | Deposit date: | 2010-06-09 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases.
Acs Chem.Biol., 6, 2011
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3O2M
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2G01
 | | Pyrazoloquinolones as Novel, Selective JNK1 inhibitors | | Descriptor: | 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE, C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, ... | | Authors: | Abad-Zapatero, C. | | Deposit date: | 2006-02-10 | | Release date: | 2006-04-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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2H42
 | | Crystal structure of PDE5 in complex with sildenafil | | Descriptor: | 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, MAGNESIUM ION, ZINC ION, ... | | Authors: | Wang, H, Ke, H. | | Deposit date: | 2006-05-23 | | Release date: | 2006-06-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Multiple Conformations of Phosphodiesterase-5: Implications for enzyme function and drug development
J.Biol.Chem., 281, 2006
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2H44
 | | Crystal structure of PDE5A1 in complex with icarisid II | | Descriptor: | 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE, MAGNESIUM ION, ZINC ION, ... | | Authors: | Wang, H, Ke, H. | | Deposit date: | 2006-05-23 | | Release date: | 2006-06-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Multiple Conformations of Phosphodiesterase-5: Implications for enzyme function and drug development
J.Biol.Chem., 281, 2006
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7AZS
 | | 70S thermus thermophilus ribosome with bound antibiotic lead SEQ-569 | | Descriptor: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate, 16S rRNA, 23S rRNA, ... | | Authors: | Jenner, L.B, Yusupov, M, Yusupova, G, Rak, A. | | Deposit date: | 2020-11-17 | | Release date: | 2022-06-08 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of natural-product-derived sequanamycins as potent oral anti-tuberculosis agents.
Cell, 186, 2023
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7AZO
 | | 70S thermus thermophilus ribosome with bound antibiotic lead SEQ-977 | | Descriptor: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate, 16S rRNA, 23S rRNA, ... | | Authors: | Jenner, L.B, Yusupov, M, Yusupova, G. | | Deposit date: | 2020-11-17 | | Release date: | 2022-06-01 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Discovery of natural-product-derived sequanamycins as potent oral anti-tuberculosis agents.
Cell, 186, 2023
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7KGB
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8UCR
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8UEJ
 | | ssRNA phage PhiCb5 virion | | Descriptor: | CALCIUM ION, Coat protein, Maturation protein | | Authors: | Wang, Y, Zhang, J. | | Deposit date: | 2023-10-01 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural mechanisms of Tad pilus assembly and its interaction with an RNA virus.
Sci Adv, 10, 2024
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8U2B
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6NWC
 | | PYL10 bound to the ABA pan-agonist 3CB | | Descriptor: | 1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid, Abscisic acid receptor PYL10 | | Authors: | Peterson, F.C, Vaidya, A, Jensen, D.R, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2019-02-06 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Dynamic control of plant water use using designed ABA receptor agonists.
Science, 366, 2019
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8HK1
 | | The cryo-EM structure of human pre-17S U2 snRNP | | Descriptor: | ATP-dependent RNA helicase DDX42, HIV Tat-specific factor 1, PHD finger-like domain-containing protein 5A, ... | | Authors: | Zhang, X, Zhan, X, Shi, Y. | | Deposit date: | 2022-11-24 | | Release date: | 2023-03-08 | | Last modified: | 2023-08-16 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Mechanisms of the RNA helicases DDX42 and DDX46 in human U2 snRNP assembly.
Nat Commun, 14, 2023
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7MLC
 | | PYL10 bound to the ABA pan-antagonist 4a | | Descriptor: | 1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid, Abscisic acid receptor PYL10, GLYCEROL | | Authors: | Peterson, F.C, Vaidya, A.S, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2021-04-28 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Click-to-lead design of a picomolar ABA receptor antagonist with potent activity in vivo.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MLD
 | | PYL10 bound to the ABA pan-antagonist antabactin | | Descriptor: | Abscisic acid receptor PYL10, CITRIC ACID, antabactin | | Authors: | Peterson, F.C, Vaidya, A.S, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2021-04-28 | | Release date: | 2021-09-29 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Click-to-lead design of a picomolar ABA receptor antagonist with potent activity in vivo.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7VPX
 | | The cryo-EM structure of the human pre-A complex | | Descriptor: | 5SS, DnaJ homolog subfamily C member 8, PHD finger-like domain-containing protein 5A, ... | | Authors: | Zhang, X, Zhan, X, Shi, Y. | | Deposit date: | 2021-10-18 | | Release date: | 2023-05-03 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural insights into branch site proofreading by human spliceosome.
Nat.Struct.Mol.Biol., 2024
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