8AHI
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8AHE
| PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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8AHF
| PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.271 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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4YC9
| Crystal structure of TRIM24 PHD-bromodomain complexed with N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3,4-dimethoxybenzene-1-sulfonamide (8i) | Descriptor: | GLYCEROL, N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide, Transcription intermediary factor 1-alpha, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-19 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YAB
| Crystal structure of TRIM24 PHD-bromodomain complexed with 1-methyl-5-(2-methyl-1 3-thiazol-4-yl)-2 3-dihydro-1H-indol-2-one (1) | Descriptor: | 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one, SULFATE ION, Transcription intermediary factor 1-alpha, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-17 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YAD
| Crystal structure of TRIM24 PHD-bromodomain complexed with 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzene-1-sulfonamide (3b) | Descriptor: | 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide, CHLORIDE ION, GLYCEROL, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-17 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YBM
| Crystal structure of TRIM24 PHD-bromodomain complexed with N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide (7b) | Descriptor: | GLYCEROL, N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide, SULFATE ION, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-18 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YBS
| Crystal structure of TRIM24 PHD-bromodomain complexed with N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide (7g) | Descriptor: | DIMETHYL SULFOXIDE, N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide, Transcription intermediary factor 1-alpha, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-19 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YAT
| Crystal structure of TRIM24 PHD-bromodomain complexed with N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-methoxybenzene-1-sulfonamide (5b) | Descriptor: | N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide, Transcription intermediary factor 1-alpha, ZINC ION | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-17 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YBT
| Crystal structure of TRIM24 PHD-bromodomain complexed with N-{1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1-methyl-1H-imidazole-4-sulfonamide (7l) | Descriptor: | DIMETHYL SULFOXIDE, N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide, Transcription intermediary factor 1-alpha, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-19 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YAX
| Crystal structure of TRIM24 PHD-bromodomain complexed with N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]benzenesulfonamide (5g) | Descriptor: | GLYCEROL, N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide, SULFATE ION, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-18 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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6AGG
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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: | 2023-08-09 | 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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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: | 2023-08-09 | 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: | 2023-08-09 | 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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6M4J
| SspA in complex with cysteine | Descriptor: | CYSTEINE, PYRIDOXAL-5'-PHOSPHATE, SspA complex protein | Authors: | Liu, L, Gao, H. | Deposit date: | 2020-03-07 | Release date: | 2020-04-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Analysis of an l-Cysteine Desulfurase from an Ssp DNA Phosphorothioation System. Mbio, 11, 2020
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5IE6
| Crystal structure of a lactonase mutant in complex with substrate b | Descriptor: | (3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, Zearalenone hydrolase | Authors: | Zheng, Y.Y, Xu, Z.X, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2016-02-25 | Release date: | 2017-01-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Enhanced alph-Zearalenol Hydrolyzing Activity of a Mycoestrogen-Detoxifying Lactonase by Structure-Based Engineering Acs Catalysis, 6, 2016
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6B0Z
| IDH1 R132H mutant in complex with IDH305 | Descriptor: | (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Xie, X, Kulathila, R. | Deposit date: | 2017-09-15 | Release date: | 2017-11-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.334 Å) | Cite: | Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor. ACS Med Chem Lett, 8, 2017
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5XOB
| Crystal structure of apo TiaS (tRNAIle2 agmatidine synthetase) | Descriptor: | MAGNESIUM ION, ZINC ION, tRNA(Ile2) 2-agmatinylcytidine synthetase TiaS | Authors: | Dong, J. | Deposit date: | 2017-05-27 | Release date: | 2018-08-29 | Last modified: | 2018-10-24 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structure of tRNA-Modifying Enzyme TiaS and Motions of Its Substrate Binding Zinc Ribbon. J. Mol. Biol., 430, 2018
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3V5Q
| Discovery of a selective TRK Inhibitor with efficacy in rodent cancer tumor models | Descriptor: | 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea, CHLORIDE ION, NT-3 growth factor receptor | Authors: | Kreusch, A. | Deposit date: | 2011-12-16 | Release date: | 2012-02-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2001 Å) | Cite: | Discovery of GNF-5837, a Selective TRK Inhibitor with Efficacy in Rodent Cancer Tumor Models. ACS Med Chem Lett, 3, 2012
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8I5Z
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7BZV
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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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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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5E37
| Redox protein from Chlamydomonas reinhardtii | Descriptor: | CALCIUM ION, EF-Hand domain-containing thioredoxin | Authors: | Charoenwattansatien, R, Hochmal, A.K, Zinzius, K, Muto, R, Tanaka, H, Hippler, M, Kurisu, G. | Deposit date: | 2015-10-02 | Release date: | 2016-06-22 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Calredoxin represents a novel type of calcium-dependent sensor-responder connected to redox regulation in the chloroplast Nat Commun, 7, 2016
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