5VIL
| Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6) | Descriptor: | 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase 5 | Authors: | Jasti, J, Chang, J, Kurumbail, R. | Deposit date: | 2017-04-17 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors. Eur J Med Chem, 145, 2017
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4HCT
| Crystal structure of ITK in complex with compound 52 | Descriptor: | 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide, Tyrosine-protein kinase ITK/TSK | Authors: | Zapf, C.W, Gerstenberger, B.S, Xing, L, Limburg, D.C, Anderson, D.R, Caspers, N, Han, S, Aulabaugh, A, Kurumbail, R, Shakya, S, Li, X, Spaulding, V, Czerwinski, R.M, Seth, N, Medley, Q.G. | Deposit date: | 2012-10-01 | Release date: | 2012-11-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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1CX2
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5COX
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3PGH
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8A9T
| Tubulin-[1,2]oxazoloisoindole-1 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Prota, A.E, Abel, A.-C, Steinmetz, M.O, Barraja, P, Montalbano, A, Spano, V. | Deposit date: | 2022-06-29 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.304 Å) | Cite: | Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas. Eur.J.Med.Chem., 243, 2022
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8A9Z
| Tubulin-[1,2]oxazoloisoindole-2e complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-[(3,5-dimethoxyphenyl)methyl]pyrrolo[3,4-g][1,2]benzoxazole, CALCIUM ION, ... | Authors: | Prota, A.E, Abel, A.-C, Steinmetz, M.O, Barraja, P, Montalbano, A, Spano, V. | Deposit date: | 2022-06-29 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.294 Å) | Cite: | Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas. Eur.J.Med.Chem., 243, 2022
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6K2O
| Structural basis of glycan recognition in globally predominant human P[8] rotavirus | Descriptor: | Outer capsid protein VP4, SODIUM ION, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose | Authors: | Duan, Z, Sun, X. | Deposit date: | 2019-05-15 | Release date: | 2019-10-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.296 Å) | Cite: | Structural Basis of Glycan Recognition in Globally Predominant Human P[8] Rotavirus. Virol Sin, 35, 2020
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6K2N
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8H6J
| Cryo-EM structure of human exon-defined spliceosome in the mature pre-B state. | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, GUANOSINE-5'-TRIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, ... | Authors: | Zhang, W, Zhan, X, Zhang, X, Lei, J, Yan, C, Shi, Y. | Deposit date: | 2022-10-18 | Release date: | 2024-05-01 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Structural insights into human exon-defined spliceosome prior to activation. Cell Res., 34, 2024
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7F0H
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3HP5
| Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound | Descriptor: | 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, Mitogen-activated protein kinase 14 | Authors: | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Kurumbail, R.G. | Deposit date: | 2009-06-03 | Release date: | 2009-09-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase. Bioorg.Med.Chem.Lett., 19, 2009
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3HP2
| Crystal Structure of Human p38alpha complexed with a pyridinone compound | Descriptor: | 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | Authors: | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Kurumbail, R.G. | Deposit date: | 2009-06-03 | Release date: | 2009-09-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase. Bioorg.Med.Chem.Lett., 19, 2009
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5JFW
| Crystal structure of TrkA in complex with PF-05247452 | Descriptor: | 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide, High affinity nerve growth factor receptor | Authors: | Jayasankar, J, Kurumbail, R, Skerratt, S, Brown, D. | Deposit date: | 2016-04-19 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain. J. Med. Chem., 59, 2016
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5JFX
| Crystal structure of TrkA in complex with PF-06273340 | Descriptor: | High affinity nerve growth factor receptor, N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide | Authors: | Jayasankar, J, Kurumbail, R, Skerratt, S, Brown, D. | Deposit date: | 2016-04-19 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain. J. Med. Chem., 59, 2016
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5JFS
| Crystal structure of TrkA in complex with PF-00593174 | Descriptor: | High affinity nerve growth factor receptor, N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea | Authors: | Jayasankar, J, Brown, D, Skerratt, S, Kurumbail, R. | Deposit date: | 2016-04-19 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain. J. Med. Chem., 59, 2016
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5JFV
| Crystal structure of TrkA in complex with PF-05206283 | Descriptor: | High affinity nerve growth factor receptor, N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide | Authors: | Jayasankar, J, Kurumbail, R, Brown, D, Skerratt, S. | Deposit date: | 2016-04-19 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain. J. Med. Chem., 59, 2016
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6I64
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6I66
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6I62
| Crystal structure of human ERRg LBD in complex with HPTE | Descriptor: | 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol, Estrogen-related receptor gamma | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | Deposit date: | 2018-11-15 | Release date: | 2019-07-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors. Cell.Mol.Life Sci., 76, 2019
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6I67
| Crystal structure of human ERRg LBD in complex with tetrahydro-2-naphtol | Descriptor: | 5,6,7,8-tetrahydronaphthalen-2-ol, Estrogen-related receptor gamma, GLYCEROL | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | Deposit date: | 2018-11-15 | Release date: | 2019-07-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors. Cell.Mol.Life Sci., 76, 2019
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6I65
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6I63
| Crystal structure of human ERRg LBD in complex with bisphenol-A | Descriptor: | 4,4'-PROPANE-2,2-DIYLDIPHENOL, Estrogen-related receptor gamma | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | Deposit date: | 2018-11-15 | Release date: | 2019-07-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.229 Å) | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors. Cell.Mol.Life Sci., 76, 2019
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6I61
| Crystal structure of human ERRg LBD in complex with bisphenol-B | Descriptor: | 1,2-ETHANEDIOL, Estrogen-related receptor gamma, GLYCEROL, ... | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | Deposit date: | 2018-11-15 | Release date: | 2019-07-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors. Cell.Mol.Life Sci., 76, 2019
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4HCV
| Crystal structure of ITK in complex with compound 53 | Descriptor: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | Authors: | Han, S, Caspers, N. | Deposit date: | 2012-10-01 | Release date: | 2012-11-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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