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Towards accurate high-throughput ligand affinity prediction by exploiting structural ensembles, docking metrics and ligand similarity.

Schneider M, Pons JL, Bourguet W, Labesse G.

Bioinformatics. 2019 Jul 26. pii: btz538. doi: 10.1093/bioinformatics/btz538. [Epub ahead of print]


In silico predictions of endocrine disruptors properties.

Schneider M, Pons JL, Labesse G, Bourguet W.

Endocrinology. 2019 Jul 2. pii: en.2019-00382. doi: 10.1210/en.2019-00382. [Epub ahead of print]


Interplay of Protein Disorder in Retinoic Acid Receptor Heterodimer and Its Corepressor Regulates Gene Expression.

Cordeiro TN, Sibille N, Germain P, Barthe P, Boulahtouf A, Allemand F, Bailly R, Vivat V, Ebel C, Barducci A, Bourguet W, le Maire A, Bernadó P.

Structure. 2019 Aug 6;27(8):1270-1285.e6. doi: 10.1016/j.str.2019.05.001. Epub 2019 Jun 6.


Insights into the activation mechanism of human estrogen-related receptor γ by environmental endocrine disruptors.

Thouennon E, Delfosse V, Bailly R, Blanc P, Boulahtouf A, Grimaldi M, Barducci A, Bourguet W, Balaguer P.

Cell Mol Life Sci. 2019 May 24. doi: 10.1007/s00018-019-03129-x. [Epub ahead of print]


A revisited version of the apo structure of the ligand-binding domain of the human nuclear receptor retinoic X receptor α.

Eberhardt J, McEwen AG, Bourguet W, Moras D, Dejaegere A.

Acta Crystallogr F Struct Biol Commun. 2019 Feb 1;75(Pt 2):98-104. doi: 10.1107/S2053230X18018022. Epub 2019 Jan 23.


Pathological Interactions Between Mutant Thyroid Hormone Receptors and Corepressors and Their Modulation by a Thyroid Hormone Analogue with Therapeutic Potential.

Harrus D, Déméné H, Vasquez E, Boulahtouf A, Germain P, Figueira AC, Privalsky ML, Bourguet W, le Maire A.

Thyroid. 2018 Dec;28(12):1708-1722. doi: 10.1089/thy.2017.0551. Epub 2018 Oct 16.


Functional and Structural Study of the Amino Acid Substitution in a Novel Familial Androgen Receptor Mutation (W752G) Responsible for Complete Androgen Insensitivity Syndrome.

Paris F, Boulahtouf A, Kalfa N, Guibal MP, Gaspari L, Servant N, Bourguet W, Sultan C, Balaguer P.

Sex Dev. 2018 Aug 1. doi: 10.1159/000491114. [Epub ahead of print]


The ancestral retinoic acid receptor was a low-affinity sensor triggering neuronal differentiation.

Handberg-Thorsager M, Gutierrez-Mazariegos J, Arold ST, Kumar Nadendla E, Bertucci PY, Germain P, Tomançak P, Pierzchalski K, Jones JW, Albalat R, Kane MA, Bourguet W, Laudet V, Arendt D, Schubert M.

Sci Adv. 2018 Feb 21;4(2):eaao1261. doi: 10.1126/sciadv.aao1261. eCollection 2018 Feb.


Structural and functional evidences for the interactions between nuclear hormone receptors and endocrine disruptors at low doses.

Balaguer P, Delfosse V, Grimaldi M, Bourguet W.

C R Biol. 2017 Sep - Oct;340(9-10):414-420. doi: 10.1016/j.crvi.2017.08.002.


Correction to 'Evolutionary diversification of retinoic acid receptor ligand-binding pocket structure by molecular tinkering'.

Gutierrez-Mazariegos J, Nadendla EK, Studer RA, Alvarez S, de Lera AR, Kuraku S, Bourguet W, Schubert M, Laudet V.

R Soc Open Sci. 2016 Dec 14;3(12):160895. doi: 10.1098/rsos.160895. eCollection 2016 Dec.


The Human Mixed Lineage Leukemia 5 (MLL5), a Sequentially and Structurally Divergent SET Domain-Containing Protein with No Intrinsic Catalytic Activity.

Mas-Y-Mas S, Barbon M, Teyssier C, Déméné H, Carvalho JE, Bird LE, Lebedev A, Fattori J, Schubert M, Dumas C, Bourguet W, le Maire A.

PLoS One. 2016 Nov 3;11(11):e0165139. doi: 10.1371/journal.pone.0165139. eCollection 2016.


Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.

Ahmed-Belkacem A, Colliandre L, Ahnou N, Nevers Q, Gelin M, Bessin Y, Brillet R, Cala O, Douguet D, Bourguet W, Krimm I, Pawlotsky JM, Guichou JF.

Nat Commun. 2016 Sep 22;7:12777. doi: 10.1038/ncomms12777.


[The association makes the poison: new perspective on the cocktail effect of xenobiotics and drug interactions].

Delfosse V, Balaguer P, Bourguet W.

Med Sci (Paris). 2016 Apr;32(4):326-8. doi: 10.1051/medsci/20163204005. Epub 2016 May 2. French. No abstract available.


Evolutionary diversification of retinoic acid receptor ligand-binding pocket structure by molecular tinkering.

Gutierrez-Mazariegos J, Nadendla EK, Studer RA, Alvarez S, de Lera AR, Kuraku S, Bourguet W, Schubert M, Laudet V.

R Soc Open Sci. 2016 Mar 16;3(3):150484. doi: 10.1098/rsos.150484. eCollection 2016 Mar. Erratum in: R Soc Open Sci. 2016 Dec 14;3(12 ):160895.


Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.

Delfosse V, Dendele B, Huet T, Grimaldi M, Boulahtouf A, Gerbal-Chaloin S, Beucher B, Roecklin D, Muller C, Rahmani R, Cavaillès V, Daujat-Chavanieu M, Vivat V, Pascussi JM, Balaguer P, Bourguet W.

Nat Commun. 2015 Sep 3;6:8089. doi: 10.1038/ncomms9089.


An integrated structure- and system-based framework to identify new targets of metabolites and known drugs.

Naveed H, Hameed US, Harrus D, Bourguet W, Arold ST, Gao X.

Bioinformatics. 2015 Dec 15;31(24):3922-9. doi: 10.1093/bioinformatics/btv477. Epub 2015 Aug 18.


Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.

Gelin M, Delfosse V, Allemand F, Hoh F, Sallaz-Damaz Y, Pirocchi M, Bourguet W, Ferrer JL, Labesse G, Guichou JF.

Acta Crystallogr D Biol Crystallogr. 2015 Aug;71(Pt 8):1777-87. doi: 10.1107/S1399004715010342. Epub 2015 Jul 31.


INTRACELLULAR TRANSPORT. Phosphatidylserine transport by ORP/Osh proteins is driven by phosphatidylinositol 4-phosphate.

Moser von Filseck J, Čopič A, Delfosse V, Vanni S, Jackson CL, Bourguet W, Drin G.

Science. 2015 Jul 24;349(6246):432-6. doi: 10.1126/science.aab1346. Epub 2015 Jul 23.


Reporter cell lines to evaluate the selectivity of chemicals for human and zebrafish estrogen and peroxysome proliferator activated γ receptors.

Grimaldi M, Boulahtouf A, Delfosse V, Thouennon E, Bourguet W, Balaguer P.

Front Neurosci. 2015 Jun 9;9:212. doi: 10.3389/fnins.2015.00212. eCollection 2015. Review.


A Novel Mutation in THRA Gene Associated With an Atypical Phenotype of Resistance to Thyroid Hormone.

Espiard S, Savagner F, Flamant F, Vlaeminck-Guillem V, Guyot R, Munier M, d'Herbomez M, Bourguet W, Pinto G, Rose C, Rodien P, Wémeau JL.

J Clin Endocrinol Metab. 2015 Aug;100(8):2841-8. doi: 10.1210/jc.2015-1120. Epub 2015 Jun 2.


Reporter Cell Lines for the Characterization of the Interactions between Human Nuclear Receptors and Endocrine Disruptors.

Grimaldi M, Boulahtouf A, Delfosse V, Thouennon E, Bourguet W, Balaguer P.

Front Endocrinol (Lausanne). 2015 May 11;6:62. doi: 10.3389/fendo.2015.00062. eCollection 2015. Review.


An Unexpected Mode Of Binding Defines BMS948 as A Full Retinoic Acid Receptor β (RARβ, NR1B2) Selective Agonist.

Nadendla E, Teyssier C, Delfosse V, Vivat V, Krishnasamy G, Gronemeyer H, Bourguet W, Germain P.

PLoS One. 2015 May 1;10(5):e0123195. doi: 10.1371/journal.pone.0123195. eCollection 2015.


A structural perspective on nuclear receptors as targets of environmental compounds.

Delfosse V, Maire AL, Balaguer P, Bourguet W.

Acta Pharmacol Sin. 2015 Jan;36(1):88-101. doi: 10.1038/aps.2014.133. Epub 2014 Dec 15. Review.


Structural and functional profiling of environmental ligands for estrogen receptors.

Delfosse V, Grimaldi M, Cavaillès V, Balaguer P, Bourguet W.

Environ Health Perspect. 2014 Dec;122(12):1306-13. doi: 10.1289/ehp.1408453. Epub 2014 Sep 26.


A mollusk retinoic acid receptor (RAR) ortholog sheds light on the evolution of ligand binding.

Gutierrez-Mazariegos J, Nadendla EK, Lima D, Pierzchalski K, Jones JW, Kane M, Nishikawa J, Hiromori Y, Nakanishi T, Santos MM, Castro LF, Bourguet W, Schubert M, Laudet V.

Endocrinology. 2014 Nov;155(11):4275-86. doi: 10.1210/en.2014-1181. Epub 2014 Aug 13.


Selectivity of natural, synthetic and environmental estrogens for zebrafish estrogen receptors.

Pinto C, Grimaldi M, Boulahtouf A, Pakdel F, Brion F, Aït-Aïssa S, Cavaillès V, Bourguet W, Gustafsson JA, Bondesson M, Balaguer P.

Toxicol Appl Pharmacol. 2014 Oct 1;280(1):60-9. doi: 10.1016/j.taap.2014.07.020. Epub 2014 Aug 8.


The transrepressive activity of peroxisome proliferator-activated receptor alpha is necessary and sufficient to prevent liver fibrosis in mice.

Pawlak M, Baugé E, Bourguet W, De Bosscher K, Lalloyer F, Tailleux A, Lebherz C, Lefebvre P, Staels B.

Hepatology. 2014 Nov;60(5):1593-606. doi: 10.1002/hep.27297. Epub 2014 Oct 1.


Retinoic acid receptors: structural basis for coregulator interaction and exchange.

le Maire A, Bourguet W.

Subcell Biochem. 2014;70:37-54. doi: 10.1007/978-94-017-9050-5_3. Review.


Estrogen-related receptor γ is an in vivo receptor of bisphenol A.

Tohmé M, Prud'homme SM, Boulahtouf A, Samarut E, Brunet F, Bernard L, Bourguet W, Gibert Y, Balaguer P, Laudet V.

FASEB J. 2014 Jul;28(7):3124-33. doi: 10.1096/fj.13-240465. Epub 2014 Apr 17.


Nuclear receptor profiling of bisphenol-A and its halogenated analogues.

Delfosse V, Grimaldi M, le Maire A, Bourguet W, Balaguer P.

Vitam Horm. 2014;94:229-51. doi: 10.1016/B978-0-12-800095-3.00009-2. Review.


Dimerization of nuclear receptors.

Germain P, Bourguet W.

Methods Cell Biol. 2013;117:21-41. doi: 10.1016/B978-0-12-408143-7.00002-5. Review.


[Towards bisphenols without hormonal effects].

Balaguer P, Delfosse V, Grimaldi M, Bourguet W.

Med Sci (Paris). 2013 Jan;29(1):14-7. doi: 10.1051/medsci/2013291004. Epub 2013 Jan 25. French. No abstract available.


Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes.

Delfosse V, Grimaldi M, Pons JL, Boulahtouf A, le Maire A, Cavailles V, Labesse G, Bourguet W, Balaguer P.

Proc Natl Acad Sci U S A. 2012 Sep 11;109(37):14930-5. doi: 10.1073/pnas.1203574109. Epub 2012 Aug 27.


Structural basis for a molecular allosteric control mechanism of cofactor binding to nuclear receptors.

Osz J, Brélivet Y, Peluso-Iltis C, Cura V, Eiler S, Ruff M, Bourguet W, Rochel N, Moras D.

Proc Natl Acad Sci U S A. 2012 Mar 6;109(10):E588-94. doi: 10.1073/pnas.1118192109. Epub 2012 Feb 21.


SMRTε, a corepressor variant, interacts with a restricted subset of nuclear receptors, including the retinoic acid receptors α and β.

Mengeling BJ, Goodson ML, Bourguet W, Privalsky ML.

Mol Cell Endocrinol. 2012 Apr 4;351(2):306-16. doi: 10.1016/j.mce.2012.01.006. Epub 2012 Jan 12.


Retinoid receptors and therapeutic applications of RAR/RXR modulators.

le Maire A, Alvarez S, Shankaranarayanan P, Lera AR, Bourguet W, Gronemeyer H.

Curr Top Med Chem. 2012;12(6):505-27. Review.


Osh4p exchanges sterols for phosphatidylinositol 4-phosphate between lipid bilayers.

de Saint-Jean M, Delfosse V, Douguet D, Chicanne G, Payrastre B, Bourguet W, Antonny B, Drin G.

J Cell Biol. 2011 Dec 12;195(6):965-78. doi: 10.1083/jcb.201104062.


Characterization of novel ligands of ERα, Erβ, and PPARγ: the case of halogenated bisphenol A and their conjugated metabolites.

Riu A, le Maire A, Grimaldi M, Audebert M, Hillenweck A, Bourguet W, Balaguer P, Zalko D.

Toxicol Sci. 2011 Aug;122(2):372-82. doi: 10.1093/toxsci/kfr132. Epub 2011 May 27.


Peroxisome proliferator-activated receptor γ is a target for halogenated analogs of bisphenol A.

Riu A, Grimaldi M, le Maire A, Bey G, Phillips K, Boulahtouf A, Perdu E, Zalko D, Bourguet W, Balaguer P.

Environ Health Perspect. 2011 Sep;119(9):1227-32. doi: 10.1289/ehp.1003328. Epub 2011 May 11.


Modulation of RXR function through ligand design.

Pérez E, Bourguet W, Gronemeyer H, de Lera AR.

Biochim Biophys Acta. 2012 Jan;1821(1):57-69. doi: 10.1016/j.bbalip.2011.04.003. Epub 2011 Apr 16. Review.


Retinoic acid receptor modulators: a perspective on recent advances and promises.

Alvarez S, Bourguet W, Gronemeyer H, de Lera AR.

Expert Opin Ther Pat. 2011 Jan;21(1):55-63. doi: 10.1517/13543776.2011.536531. Epub 2010 Nov 20. Review.


Inverse agonists and antagonists of retinoid receptors.

Bourguet W, de Lera AR, Gronemeyer H.

Methods Enzymol. 2010;485:161-95. doi: 10.1016/B978-0-12-381296-4.00010-5.


A unique secondary-structure switch controls constitutive gene repression by retinoic acid receptor.

le Maire A, Teyssier C, Erb C, Grimaldi M, Alvarez S, de Lera AR, Balaguer P, Gronemeyer H, Royer CA, Germain P, Bourguet W.

Nat Struct Mol Biol. 2010 Jul;17(7):801-7. doi: 10.1038/nsmb.1855. Epub 2010 Jun 13.


Meeting report: nuclear receptors: transcription factors and drug targets connecting basic research with translational medicine.

Tuckermann J, Bourguet W, Mandrup S.

Mol Endocrinol. 2010 Jul;24(7):1311-21. doi: 10.1210/me.2010-0083. Epub 2010 Jun 2.


A structural view of nuclear hormone receptor: endocrine disruptor interactions.

le Maire A, Bourguet W, Balaguer P.

Cell Mol Life Sci. 2010 Apr;67(8):1219-37. doi: 10.1007/s00018-009-0249-2. Epub 2010 Jan 9. Review.


Allosteric effects govern nuclear receptor action: DNA appears as a player.

Gronemeyer H, Bourguet W.

Sci Signal. 2009 Jun 2;2(73):pe34. doi: 10.1126/scisignal.273pe34.


Differential action on coregulator interaction defines inverse retinoid agonists and neutral antagonists.

Germain P, Gaudon C, Pogenberg V, Sanglier S, Van Dorsselaer A, Royer CA, Lazar MA, Bourguet W, Gronemeyer H.

Chem Biol. 2009 May 29;16(5):479-89. doi: 10.1016/j.chembiol.2009.03.008.


Modulating retinoid X receptor with a series of (E)-3-[4-hydroxy-3-(3-alkoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acrylic acids and their 4-alkoxy isomers.

Pérez Santín E, Germain P, Quillard F, Khanwalkar H, Rodríguez-Barrios F, Gronemeyer H, de Lera AR, Bourguet W.

J Med Chem. 2009 May 28;52(10):3150-8. doi: 10.1021/jm900096q.


Pyrazine arotinoids with inverse agonist activities on the retinoid and rexinoid receptors.

García J, Khanwalkar H, Pereira R, Erb C, Voegel JJ, Collette P, Mauvais P, Bourguet W, Gronemeyer H, de Lera AR.

Chembiochem. 2009 May 4;10(7):1252-9. doi: 10.1002/cbic.200900030.


Structure of the third intracellular loop of the vasopressin V2 receptor and conformational changes upon binding to gC1qR.

Bellot G, Granier S, Bourguet W, Seyer R, Rahmeh R, Mouillac B, Pascal R, Mendre C, Déméné H.

J Mol Biol. 2009 May 8;388(3):491-507. doi: 10.1016/j.jmb.2009.02.065. Epub 2009 Mar 12.


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