4X1F
 
 | | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Ethinyl estradiol, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Huet, T, Bourguet, W. | | Deposit date: | 2014-11-24 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Nat Commun, 6, 2015
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8QMO
 | | Cryo-EM structure of the benzo[a]pyrene-bound Hsp90-XAP2-AHR complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AH receptor-interacting protein, Aryl hydrocarbon receptor, ... | | Authors: | Kwong, H.S, Grandvuillemin, L, Sirounian, S, Ancelin, A, Lai-Kee-Him, J, Carivenc, C, Lancey, C, Ragan, T.J, Hesketh, E.L, Bourguet, W, Gruszczyk, J. | | Deposit date: | 2023-09-24 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Structural Insights into the Activation of Human Aryl Hydrocarbon Receptor by the Environmental Contaminant Benzo[a]pyrene and Structurally Related Compounds.
J.Mol.Biol., 436, 2024
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7P3V
 | | B-Raf V600E structure bound to a new inhibitor | | Descriptor: | Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | | Authors: | Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G. | | Deposit date: | 2021-07-08 | | Release date: | 2021-11-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
J.Med.Chem., 65, 2022
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6QJ5
 | | X-ray structure of PPARgamma LBD with the ligand NV1380 | | Descriptor: | (2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Pochetti, G, Montanari, R, Capelli, D. | | Deposit date: | 2019-01-22 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Novel N-Substituted Valine Derivative with Unique Peroxisome Proliferator-Activated Receptor gamma Binding Properties and Biological Activities.
J.Med.Chem., 63, 2020
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7NKE
 | | Crystal structure of human RXRalpha ligand binding domain in complex with 2,4-di-tert-butylphenol and a coactivator fragment | | Descriptor: | 2,4-di~{tert}-butylphenol, FORMIC ACID, Nuclear receptor coactivator 2, ... | | Authors: | Carivenc, C, Bourguet, W. | | Deposit date: | 2021-02-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 2,4-Di-tert-butylphenol Induces Adipogenesis in Human Mesenchymal Stem Cells by Activating Retinoid X Receptors.
Endocrinology, 164, 2023
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3PBA
 | | Crystal structure of PPARgamma ligand binding domain in complex with monosulfate tetrabromo-bisphenol A (MonoTBBPA) | | Descriptor: | 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate, Peroxisome proliferator-activated receptor gamma, S-1,2-PROPANEDIOL | | Authors: | le Maire, A, Bourguet, W. | | Deposit date: | 2010-10-20 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization of Novel Ligands of ER{alpha}, Er{beta}, and PPAR{gamma}: The Case of Halogenated Bisphenol A and Their Conjugated Metabolites.
Toxicol Sci, 122, 2011
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4IE9
 | | Bovine PKA C-alpha in complex with 3-pyridylmethyl-5-methyl-1H-pyrazole-3-carboxylate | | Descriptor: | GLYCEROL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | | Authors: | Dreyer, M.K, Schiffer, A, Lodge, J. | | Deposit date: | 2012-12-13 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring
J.Am.Chem.Soc., 135, 2013
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4IJ9
 | | Bovine PKA C-alpha in complex with 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone | | Descriptor: | 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Dreyer, M.K, Schiffer, A. | | Deposit date: | 2012-12-21 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring
J.Am.Chem.Soc., 135, 2013
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3KMR
 | | Crystal structure of RARalpha ligand binding domain in complex with an agonist ligand (Am580) and a coactivator fragment | | Descriptor: | 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid, Nuclear receptor coactivator 1, Retinoic acid receptor alpha | | Authors: | Bourguet, W, Teyssier, C. | | Deposit date: | 2009-11-11 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A unique secondary-structure switch controls constitutive gene repression by retinoic acid receptor.
Nat.Struct.Mol.Biol., 17, 2010
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6HJ2
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7ZUB
 | | Cryo-EM structure of the indirubin-bound Hsp90-XAP2-AHR complex | | Descriptor: | (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, AH receptor-interacting protein, ... | | Authors: | Gruszczyk, J, Savva, C.G, Lai-Kee-Him, J, Bous, J, Ancelin, A, Kwong, H.S, Grandvuillemin, L, Bourguet, W. | | Deposit date: | 2022-05-12 | | Release date: | 2022-11-23 | | Last modified: | 2022-12-07 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Cryo-EM structure of the agonist-bound Hsp90-XAP2-AHR cytosolic complex.
Nat Commun, 13, 2022
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3OSW
 | | Crystal structure of PPARgamma ligand binding domain in complex with tetrabromo-bisphenol A (TBBPA) | | Descriptor: | 4,4'-propane-2,2-diylbis(2,6-dibromophenol), Peroxisome proliferator-activated receptor gamma, S-1,2-PROPANEDIOL | | Authors: | le Maire, A, Bourguet, W. | | Deposit date: | 2010-09-10 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Peroxisome proliferator-activated receptor Gamma is a target for halogenated analogs of bisphenol A.
Environ.Health Perspect., 119, 2011
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3OSI
 | | Crystal structure of PPARgamma ligand binding domain in complex with tetrachloro-bisphenol A (TCBPA) | | Descriptor: | 4,4'-propane-2,2-diylbis(2,6-dichlorophenol), Peroxisome proliferator-activated receptor gamma, S-1,2-PROPANEDIOL | | Authors: | le Maire, A, Bourguet, W. | | Deposit date: | 2010-09-09 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Peroxisome proliferator-activated receptor Gamma is a target for halogenated analogs of bisphenol A.
Environ.Health Perspect., 119, 2011
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7AXC
 | | Crystal structure of the hPXR-LBD in complex with ferutinine | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Granell, M, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AXJ
 | | Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, ESTRADIOL, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AX9
 | | Crystal structure of the hPXR-LBD in complex with cis-chlordane | | Descriptor: | (+)cis-chlordane, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Granell, M, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AXD
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7AXL
 | | Crystal structure of the hPXR-LBD in complex with estradiol and heptachlor endo-epoxide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ESTRADIOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AXA
 | | Crystal structure of the hPXR-LBD in complex with clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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3E94
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7AXB
 | | Crystal structure of the hPXR-LBD in complex with endosulfan | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Huet, T, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AXG
 | | Crystal structure of the hPXR-LBD in complex with tributyltin | | Descriptor: | Nuclear receptor subfamily 1 group I member 2, tributylstannanyl | | Authors: | Delfosse, V, Huet, T, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AXH
 | | Crystal structure of the hPXR-LBD in complex with alpha-zearalanol | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Huet, T, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AX8
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7AXE
 | | Crystal structure of the hPXR-LBD in complex with oxadiazon | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Harrus, D, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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