4L7D
| Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
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4L7C
| Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione | Descriptor: | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
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4L7B
| Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
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1SFI
| High resolution structure of a potent, cyclic protease inhibitor from sunflower seeds | Descriptor: | CALCIUM ION, SULFATE ION, TRYPSIN, ... | Authors: | Luckett, S, Garcia, R.S, Barker, J.J, Konarev, A.V, Shewry, P, Clarke, A.R, Brady, R.L. | Deposit date: | 1998-12-16 | Release date: | 1999-07-09 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | High-resolution structure of a potent, cyclic proteinase inhibitor from sunflower seeds. J.Mol.Biol., 290, 1999
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4RFM
| ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide | Descriptor: | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-09-26 | Release date: | 2015-04-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo. J.Med.Chem., 58, 2015
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4RG8
| Structural and biochemical studies of a moderately thermophilic Exonuclease I from Methylocaldum szegediense | Descriptor: | Exonuclease I, MAGNESIUM ION | Authors: | Fei, L, Tian, S, Moysey, R, Misca, M, Barker, J.J, Smith, M.A, McEwan, P.A, Pilka, E.S, Crawley, L, Evans, T, Sun, D. | Deposit date: | 2014-09-29 | Release date: | 2015-02-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural and Biochemical Studies of a Moderately Thermophilic Exonuclease I from Methylocaldum szegediense. Plos One, 10, 2015
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4PQN
| ITK kinase domain with compound GNE-9822 | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-03-03 | Release date: | 2014-07-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors. J.Med.Chem., 57, 2014
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4QD6
| ITK kinase domain in complex with inhibitor compound | Descriptor: | Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-05-13 | Release date: | 2015-01-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK). Bioorg.Med.Chem.Lett., 24, 2014
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3SAY
| Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142 | Descriptor: | (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide, (4S)-2-METHYL-2,4-PENTANEDIOL, FORMIC ACID, ... | Authors: | Mazanetz, M.P, Cheng, R.K.Y, Rowan, F, Laughton, C.A, Barker, J.J, Fischer, P.M. | Deposit date: | 2011-06-03 | Release date: | 2012-06-13 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.231 Å) | Cite: | Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142 To be Published
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1BD9
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1BEH
| HUMAN PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN IN COMPLEX WITH CACODYLATE | Descriptor: | CACODYLATE ION, PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN | Authors: | Banfield, M.J, Barker, J.J, Perry, A, Brady, R.L. | Deposit date: | 1998-05-14 | Release date: | 1998-09-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Function from structure? The crystal structure of human phosphatidylethanolamine-binding protein suggests a role in membrane signal transduction. Structure, 6, 1998
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1A7B
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1A64
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1A6P
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3FT5
| Structure of HSP90 bound with a novel fragment | Descriptor: | 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine, Heat shock protein HSP 90-alpha | Authors: | Barker, J.B, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B. | Deposit date: | 2009-01-12 | Release date: | 2009-05-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based Identification of Hsp90 Inhibitors. Chemmedchem, 4, 2009
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3FT8
| Structure of HSP90 bound with a noval fragment. | Descriptor: | (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime, Heat shock protein HSP 90-alpha | Authors: | Barker, J.B, Cheng, R.K.Y, Palan, S, Felicetti, B. | Deposit date: | 2009-01-12 | Release date: | 2009-06-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-based identification of Hsp90 inhibitors. Chemmedchem, 4, 2009
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7ZDD
| Crystal structure of TRIM33 PHD-Bromodomain isoform B in complex with H3K10ac histone peptide. | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM33, Histone H3.X, ... | Authors: | Caria, S, Duclos, S, Crespillo, S, Errey, J, Barker, J.J. | Deposit date: | 2022-03-29 | Release date: | 2022-06-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.625 Å) | Cite: | Identification of Histone Peptide Binding Specificity and Small-Molecule Ligands for the TRIM33 alpha and TRIM33 beta Bromodomains. Acs Chem.Biol., 17, 2022
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1LDG
| PLASMODIUM FALCIPARUM L-LACTATE DEHYDROGENASE COMPLEXED WITH NADH AND OXAMATE | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-LACTATE DEHYDROGENASE, OXAMIC ACID | Authors: | Dunn, C, Banfield, M, Barker, J, Higham, C, Moreton, K, Turgut-Balik, D, Brady, L, Holbrook, J.J. | Deposit date: | 1996-09-10 | Release date: | 1997-09-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | The structure of lactate dehydrogenase from Plasmodium falciparum reveals a new target for anti-malarial design. Nat.Struct.Biol., 3, 1996
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4N1B
| STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Smith, M.A, Duclos, S, Beaumont, E, Kwong, J, Brooks, M, Barker, J, Jnoff, E, Brookfield, F, Courade, J.P, Barker, O, Fryatt, T, Albrecht, C, Bromidge, S. | Deposit date: | 2013-10-03 | Release date: | 2014-02-19 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
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3H98
| Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative | Descriptor: | GLYCEROL, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | Authors: | Wang, G, Lei, H, Wang, X, Das, D, Mackinnon, C, Montalbetti, C.A.G, Mears, R, Gai, X, Bailey, S, Ruhrmund, D, Hooi, L, Misialek, S, Rajagopalan, R, Cheng, R.K.Y, Barker, J.L, Felicetti, B, Stoycheva, A, Buckman, B, Kossen, K, Seiwert, S, Beigelmana, L. | Deposit date: | 2009-04-30 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives. Bioorg.Med.Chem.Lett., 19, 2009
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8OUS
| CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | Descriptor: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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8OUR
| CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | Descriptor: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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8OUT
| CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22 | Descriptor: | (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.935 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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9CE4
| Structure of CHK1 10-pt. mutant complex with LRRK2 indazole inhibitor compound 6 | Descriptor: | (1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium, 1,2-ETHANEDIOL, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L, Zebisch, M, Henry, C, Barker, J.J. | Deposit date: | 2024-06-26 | Release date: | 2024-09-18 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Discovery and Optimization of N-Heteroaryl Indazole LRRK2 Inhibitors. J.Med.Chem., 2024
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6XDS
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