5YCN
 
 | | Human PPARgamma ligand binding domain complexed with Lobeglitazone | | Descriptor: | (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Jang, J.Y, Han, B.W. | | Deposit date: | 2017-09-07 | | Release date: | 2018-09-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Basis for the Enhanced Anti-Diabetic Efficacy of Lobeglitazone on PPAR gamma.
Sci Rep, 8, 2018
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1M13
 | | Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort | | Descriptor: | 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE, Orphan Nuclear Receptor PXR | | Authors: | Watkins, R.E, Maglich, J.M, Moore, L.B, Wisely, G.B, Noble, S.M, Davis-Searles, P.R, Lambert, M.H, Kliewer, S.A, Redinbo, M.R. | | Deposit date: | 2002-06-17 | | Release date: | 2003-03-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 2.1 A Crystal Structure of Human PXR in Complex with the St. John's Wort Compound Hyperforin
Biochemistry, 42, 2003
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4MG7
 | | Crystal structure of hERa-LBD (Y537S) in complex with ferutinine | | Descriptor: | 1,2-ETHANEDIOL, Estrogen receptor, 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 (2.15 Å) | | Cite: | Structural and functional profiling of environmental ligands for estrogen receptors.
Environ.Health Perspect., 122, 2014
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5OWD
 | | Vitamin D receptor complex | | Descriptor: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Li, W. | | Deposit date: | 2017-08-31 | | Release date: | 2018-02-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Investigation of 20S-hydroxyvitamin D3 analogs and their 1 alpha-OH derivatives as potent vitamin D receptor agonists with anti-inflammatory activities.
Sci Rep, 8, 2018
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7XWR
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3VN2
 | | Crystal Structure of PPARgamma complexed with Telmisartan | | Descriptor: | 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Amano, Y. | | Deposit date: | 2011-12-21 | | Release date: | 2012-03-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structural basis for telmisartan-mediated partial activation of PPAR gamma
Hypertens Res, 35, 2012
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3UU7
 | | Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-A | | Descriptor: | 4,4'-PROPANE-2,2-DIYLDIPHENOL, 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 (2.196 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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5Q11
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide | | 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 (2.2 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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7OXZ
 | | VDR complex with a side-chain hydroxylated derivative of lithocholic acid | | Descriptor: | (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2021-06-23 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR).
Bioorg.Chem., 115, 2021
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8SZV
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318 | | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Miller, D.J, Li, Y, Chen, T. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ligand flexibility and binding pocket malleability cooperate to allow selective PXR activation by analogs of a promiscuous nuclear receptor ligand.
Structure, 31, 2023
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3G8I
 | | Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of type II diabetes | | Descriptor: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | | Authors: | Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puentener, K, Raab, S, Ruf, A, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | | Deposit date: | 2009-02-12 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes.
Bioorg.Med.Chem.Lett., 19, 2009
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1ZAF
 | | Crystal structure of estrogen receptor beta complexed with 3-Bromo-6-hydroxy-2-(4-hydroxy-phenyl)-inden-1-one | | Descriptor: | 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE, Estrogen receptor beta, Nuclear receptor coactivator 1 | | Authors: | McDevitt, R.E, Malamas, M.S, Manas, E.S, Unwalla, R.J, Xu, Z.B, Miller, C.P, Harris, H.A. | | Deposit date: | 2005-04-06 | | Release date: | 2006-04-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones
Bioorg.Med.Chem.Lett., 15, 2005
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5YP6
 | | RORgamma (263-509) complexed with SRC2 and Compound 6 | | Descriptor: | N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, SRC2 | | Authors: | Gao, M, Cai, W. | | Deposit date: | 2017-11-01 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists
ACS Med Chem Lett, 9, 2018
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3OLS
 | | Crystal structure of estrogen receptor beta ligand binding domain | | Descriptor: | ESTRADIOL, Estrogen receptor beta, Nuclear receptor coactivator 1 | | Authors: | Moecklinghoff, S, Rose, R, Carraz, M, Visser, A, Ottmann, C, Brunsveld, L. | | Deposit date: | 2010-08-26 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis and crystal structure of a phosphorylated estrogen receptor ligand binding domain.
Chembiochem, 11, 2010
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7RIV
 | | human PXR LBD bound to GSK001 | | Descriptor: | Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | | 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 (2.2 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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8SVN
 | | Crystal structure of the apo form of pregnane X receptor ligand binding domain | | Descriptor: | Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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5DWL
 | | Human PPARgamma ligand binding dmain in complex with SR1664 | | Descriptor: | 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Jang, J.Y. | | Deposit date: | 2015-09-22 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human PPARgamma ligand binding dmain in complex with SR1664
To Be Published
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5Q0Y
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-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 (2.2 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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2HC4
 | | Crystal structure of the LBD of VDR of Danio rerio in complex with calcitriol | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, SRC-1 from Nuclear receptor coactivator 1, Vitamin D receptor | | Authors: | Ciesielski, F, Rochel, N, Moras, D. | | Deposit date: | 2006-06-15 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Adaptability of the Vitamin D nuclear receptor to the synthetic ligand Gemini: remodelling the LBP with one side chain rotation
J.Steroid Biochem.Mol.Biol., 103, 2007
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5Q1H
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-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 (2.2 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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5Q10
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide | | 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 (2.2 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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5Q0M
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid, 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 (2.2 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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7CXK
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1X76
 | | CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-697 | | Descriptor: | 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE, Estrogen receptor beta, STEROID RECEPTOR COACTIVATOR-1 | | Authors: | Manas, E.S, Unwalla, R.J, Xu, Z.B, Malamas, M.S, Miller, C.P, Harris, H.A, Hsiao, C, Akopian, T, Hum, W.T, Malakian, K, Wolfrom, S, Bapat, A, Bhat, R.A, Stahl, M.L, Somers, W.S, Alvarez, J.C. | | Deposit date: | 2004-08-13 | | Release date: | 2005-03-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Estrogen Receptor-Beta Selective Ligands
J.Am.Chem.Soc., 126, 2004
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3OMO
 | | Fragment-Based Design of novel Estrogen Receptor Ligands | | Descriptor: | 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-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 (2.21 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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