5Q0J
 
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q12
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q1G
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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2HFP
 | | Crystal Structure of PPAR Gamma with N-sulfonyl-2-indole carboxamide ligands | | Descriptor: | 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE, Peroxisome proliferator-activated receptor gamma, SRC Peptide Fragment | | Authors: | Pokross, M.E, Evdokimov, A.G, Walter, R.L, Mekel, M.J, Hopkins, C.R. | | Deposit date: | 2006-06-25 | | Release date: | 2006-09-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of novel N-sulfonyl-2-indole carboxamides as potent PPAR-gamma binding agents with potential application to the treatment of osteoporosis.
Bioorg.Med.Chem.Lett., 16, 2006
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1NRL
 | | Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813 | | Descriptor: | Nuclear Receptor Coactivator 1 isoform 3, Orphan nuclear receptor PXR, [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER | | Authors: | Watkins, R.E, Davis-Searles, P.R, Lambert, M.H, Redinbo, M.R. | | Deposit date: | 2003-01-25 | | Release date: | 2003-08-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor
J.Mol.Biol., 331, 2003
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3IPQ
 | | X-ray structure of GW3965 synthetic agonist bound to the LXR-alpha | | Descriptor: | Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, SULFATE ION, ... | | Authors: | Fradera, X, Vu, D, Nimz, O, Skene, R, Hosfield, D, Wijnands, R, Cooke, A.J, Haunso, A, King, A, Bennet, D.J, McGuire, R, Uitdehaag, J.C.M. | | Deposit date: | 2009-08-18 | | Release date: | 2010-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
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4MG9
 | | Crystal structure of hERa-LBD (Y537S) in complex with butylparaben | | Descriptor: | Estrogen receptor, GLYCEROL, Nuclear receptor coactivator 1, ... | | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | | Deposit date: | 2013-08-28 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and functional profiling of environmental ligands for estrogen receptors.
Environ.Health Perspect., 122, 2014
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3FEJ
 | | Design and biological evaluation of novel, balanced dual PPARa/g agonists | | Descriptor: | (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peroxisome proliferator-activated receptor gamma, peptide motif 3 of Nuclear receptor coactivator 1 | | Authors: | Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Kuhn, B, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M. | | Deposit date: | 2008-11-30 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists
Chemmedchem, 4, 2009
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5L7G
 | | MCR IN COMPLEX WITH ligand | | Descriptor: | 1,2-ETHANEDIOL, Mineralocorticoid receptor, NCOA1 peptide, ... | | Authors: | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
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4UDA
 | | MR in complex with dexamethasone | | Descriptor: | DEXAMETHASONE, GLYCEROL, MINERALOCORTICOID RECEPTOR, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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4MG5
 | | Crystal structure of hERa-LBD (Y537S) in complex with chlordecone | | Descriptor: | Estrogen receptor, GLYCEROL, Nuclear receptor coactivator 1, ... | | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | | Deposit date: | 2013-08-28 | | Release date: | 2014-09-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural and functional profiling of environmental ligands for estrogen receptors.
Environ.Health Perspect., 122, 2014
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7RIU
 | | human PXR LBD bound to GSK002 | | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide | | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | | Deposit date: | 2021-07-20 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
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3OMP
 | | Fragment-Based Design of novel Estrogen Receptor Ligands | | Descriptor: | 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol, Estrogen receptor beta, Nuclear receptor coactivator 1 | | Authors: | Moecklinghoff, S, van Otterlo, W.A, Rose, R, Fuchs, S, Dominguez Seoane, M, Waldmann, H, Ottmann, C, Brunsveld, L. | | Deposit date: | 2010-08-27 | | Release date: | 2011-03-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach.
J.Med.Chem., 54, 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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3UUA
 | | Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF | | Descriptor: | 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol, Estrogen receptor, Nuclear receptor coactivator 1 | | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | | Deposit date: | 2011-11-28 | | Release date: | 2012-08-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes.
Proc.Natl.Acad.Sci.USA, 109, 2012
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7XVZ
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7BPY
 | | X-ray structure of human PPARalpha ligand binding domain-clofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-(4-chloranylphenoxy)-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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5NKY
 | | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{R},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, SRC1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2017-04-03 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.096 Å) | | Cite: | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain.
Eur J Med Chem, 134, 2017
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4MG6
 | | Crystal structure of hERa-LBD (Y537S) in complex with benzylbutylphtalate | | Descriptor: | Estrogen receptor, GLYCEROL, Nuclear receptor coactivator 1, ... | | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | | Deposit date: | 2013-08-28 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and functional profiling of environmental ligands for estrogen receptors.
Environ.Health Perspect., 122, 2014
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5GTO
 | | Human PPARgamma ligand binding dmain complexed with S35 | | Descriptor: | 2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid, GLYCEROL, MYRISTIC ACID, ... | | Authors: | Jang, J.Y, Suh, S.W. | | Deposit date: | 2016-08-22 | | Release date: | 2017-07-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for differential activities of enantiomeric PPAR gamma agonists: Binding of S35 to the alternate site.
Biochim. Biophys. Acta, 1865, 2017
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1N4H
 | | Characterization of ligands for the orphan nuclear receptor RORbeta | | Descriptor: | Nuclear Receptor ROR-beta, RETINOIC ACID, Steroid Receptor Coactivator-1 | | Authors: | Stehlin-Gaon, C, Willmann, D, Sanglier, S, Van Dorsselaer, A, Renaud, J.-P, Moras, D, Schuele, R. | | Deposit date: | 2002-10-31 | | Release date: | 2003-09-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | All-trans retinoic acid is a ligand for the orphan nuclear receptor RORbeta
Nat.Struct.Biol., 10, 2003
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7YFK
 | | The structure of human pregnane X receptor in complex with an SRC-1 coactivator peptide and a limonoid compound, nomilin | | Descriptor: | Nomilin, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 | | Authors: | Xia, Y, Yao, D, Huang, C, Cao, Y. | | Deposit date: | 2022-07-08 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pregnane X receptor agonist nomilin extends lifespan and healthspan in preclinical models through detoxification functions.
Nat Commun, 14, 2023
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3H0A
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist | | Descriptor: | 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid, Nuclear receptor coactivator 1, Co-activator Peptide, ... | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2009-04-08 | | Release date: | 2009-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
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3T03
 | | Crystal structure of PPAR gamma ligand binding domain in complex with a novel partial agonist GQ-16 | | Descriptor: | (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Rajagopalan, S, Webb, P, Baxter, J.D, Brennan, R.G, Phillips, K.J. | | Deposit date: | 2011-07-19 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | GQ-16, a novel peroxisome proliferator-activated receptor (PPAR gamma) ligand, promotes insulin sensitization without weight gain.
J.Biol.Chem., 287, 2012
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8CKC
 | | Vitamin D receptor complex with 25-amine derivative of 1,25D3 | | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-azanyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | | Authors: | Rochel, N. | | Deposit date: | 2023-02-15 | | Release date: | 2023-04-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs.
Bioorg.Chem., 136, 2023
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