6DUP
 
 | | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7 | | Descriptor: | (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Chen, X, Zhang, Y, Mclean, L.R. | | Deposit date: | 2018-06-21 | | Release date: | 2018-08-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018
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6DHA
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6DH9
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6DGR
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6DGQ
 | | Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with CAY10506 | | Descriptor: | N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide, Peroxisome proliferator-activated receptor gamma | | Authors: | Shang, J, Kojetin, D.J. | | Deposit date: | 2018-05-17 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Quantitative structural assessment of graded receptor agonism.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6DGP
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6DGO
 | | Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Troglitazone | | Descriptor: | (5S)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma | | Authors: | Shang, J, Kojetin, D.J. | | Deposit date: | 2018-05-17 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Quantitative structural assessment of graded receptor agonism.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6DGL
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6DFN
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | Deposit date: | 2018-05-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
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6DF6
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | Deposit date: | 2018-05-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
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6DDA
 | | Nurr1 Covalently Modified by a Dopamine Metabolite | | Descriptor: | 5-hydroxy-1,2-dihydro-6H-indol-6-one, BROMIDE ION, Nuclear receptor subfamily 4 group A member 2, ... | | Authors: | Bruning, J.M, Wang, Y, Otrabella, F, Boxue, T, Liu, H, Bhattacharya, P, Guo, S, Holton, J.M, Fletterick, R.J, Jacobson, M.P, England, P.M. | | Deposit date: | 2018-05-09 | | Release date: | 2019-03-20 | | Last modified: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Covalent Modification and Regulation of the Nuclear Receptor Nurr1 by a Dopamine Metabolite.
Cell Chem Biol, 26, 2019
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6DCU
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6DBH
 | | Crystal structure of PPAR gamma in complex with NMP422 | | Descriptor: | 4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid, CHLORIDE ION, Peroxisome proliferator-activated receptor gamma | | Authors: | Mou, T.C, Chrisman, I.M, Hughes, T.S, Sprang, S.R. | | Deposit date: | 2018-05-03 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.597 Å) | | Cite: | Crystal structure of PPAR gamma in complex with NMP422
To Be Published
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6D94
 | | Crystal structure of PPAR gamma in complex with Mediator of RNA polymerase II transcription subunit 1 | | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, Mediator of RNA polymerase II transcription subunit 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Mou, T.C, Chrisman, I.M, Hughes, T.S, Sprang, S.R. | | Deposit date: | 2018-04-27 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A structural mechanism of nuclear receptor biased agonism.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6D8X
 | | PPAR gamma LBD complexed with the agonist GW1929 | | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, CITRATE ANION, GLYCEROL, ... | | Authors: | Mou, T.C, Chrisman, I.M, Hughes, T.S, Sprang, S.R. | | Deposit date: | 2018-04-27 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | PPAR gamma LBD complexed with the agonist GW1929
To Be Published
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6D3E
 | | PPARg LBD in Complex with SR1988 | | Descriptor: | 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide, Peroxisome proliferator-activated receptor gamma | | Authors: | Frkic, R.L, Bruning, J.B. | | Deposit date: | 2018-04-15 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.395 Å) | | Cite: | Structural and Dynamic Elucidation of a Non-acid PPARgammaPartial Agonist: SR1988.
Nucl Receptor Res, 5, 2018
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6D0F
 | | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 3OHTPE and GRIP Peptide | | Descriptor: | 4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol, Estrogen receptor, GRIP Peptide | | Authors: | Fanning, S.W, Han, R, Maximov, P, Jordan, V.C, Greene, G.L. | | Deposit date: | 2018-04-10 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 3OHTPE and GRIP Peptide
To Be Published
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6CZN
 | | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide | | Descriptor: | 4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol, Estrogen receptor, GRIP Peptide | | Authors: | Fanning, S.W, Han, R, Maximov, P, Jordan, V.C, Greene, G.L. | | Deposit date: | 2018-04-09 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide
To Be Published
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6CVH
 | | Identification and biological evaluation of thiazole-based inverse agonists of RORgt | | Descriptor: | Nuclear receptor ROR-gamma, trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid | | Authors: | Spurlino, J, Milligan, C. | | Deposit date: | 2018-03-28 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t.
Bioorg. Med. Chem. Lett., 28, 2018
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6CN6
 | | RORC2 LBD complexed with compound 34 | | Descriptor: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide, Nuclear receptor ROR-gamma | | Authors: | Kauppi, B, Vajdos, F. | | Deposit date: | 2018-03-07 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
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6CN5
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6CHZ
 | | Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor | | Authors: | Larsen, N.A. | | Deposit date: | 2018-02-23 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
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6CHW
 | | Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ... | | Authors: | Larsen, N.A. | | Deposit date: | 2018-02-23 | | Release date: | 2018-03-21 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
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6CHT
 | | HNF4alpha in complex with the corepressor EBP1 fragment | | Descriptor: | Hepatocyte nuclear factor 4-alpha, LAURIC ACID, Proliferation-associated protein 2G4 | | Authors: | Chi, Y.I, Singh, P, Lee, I.K. | | Deposit date: | 2018-02-22 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.174 Å) | | Cite: | ErbB3-binding protein 1 (EBP1) represses HNF4 alpha-mediated transcription and insulin secretion in pancreatic beta-cells.
J.Biol.Chem., 294, 2019
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6CBZ
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