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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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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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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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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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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7CXK
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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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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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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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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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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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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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1U3R
| Crystal Structure of Estrogen Receptor beta complexed with WAY-338 | Descriptor: | 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL, Estrogen receptor beta, steroid receptor coactivator-1 | Authors: | Malamas, M.S, Manas, E.S, McDevitt, R.E, Gunawan, I, Xu, Z.B, Collini, M.D, Miller, C.P, Dinh, T, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | Deposit date: | 2004-07-22 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands. J.Med.Chem., 47, 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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6HTY
| PXR in complex with P2X4 inhibitor compound 25 | Descriptor: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Hillig, R.C, Puetter, V, Werner, S, Mesch, S, Laux-Biehlmann, A, Braeuer, N, Dahloef, H, Klint, J, ter Laak, A, Pook, E, Neagoe, I, Nubbemeyer, R, Schulz, S. | Deposit date: | 2018-10-05 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and Characterization of the Potent and Selective P2X4 InhibitorN-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile. J.Med.Chem., 62, 2019
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7Y8F
| Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with an Inhibitor 30o and GRIP Peptide | Descriptor: | DI(HYDROXYETHYL)ETHER, Estrogen receptor, Grip peptide, ... | Authors: | Min, J, Hu, H.B, Yang, Y, Dong, C.E, Zhou, H.B, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-06-23 | Release date: | 2023-04-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structure-guided identification of novel dual-targeting estrogen receptor alpha degraders with aromatase inhibitory activity for the treatment of endocrine-resistant breast cancer. Eur.J.Med.Chem., 253, 2023
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5A86
| Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist | Descriptor: | 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide, NUCLEAR RECEPTOR COACTIVATOR 1, NUCLEAR RECEPTOR SUBFAMILY 1 GROUP I MEMBER 2 | Authors: | Xue, Y, Oster, L. | Deposit date: | 2015-07-13 | Release date: | 2015-10-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity. J.Med.Chem., 58, 2015
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3IPS
| X-ray structure of benzisoxazole 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 (2.26 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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5Q0Z
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate | 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: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.26 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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3FXV
| Identification of an N-oxide pyridine GW4064 analogue as a potent FXR agonist | Descriptor: | 12-meric peptide from Nuclear receptor coactivator 1, 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid, NR1H4 protein | Authors: | Feng, S, Yang, M, He, Y, Chen, L, Zhang, Z, Wang, Z, Hong, D, Richter, H, Benson, G.M, Bleicher, K, Grether, U, Martin, R, Plancher, J.-M, Kuhn, B, Rudolph, M.G. | Deposit date: | 2009-01-21 | Release date: | 2009-04-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist Bioorg.Med.Chem.Lett., 19, 2009
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5Q0X
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic 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 (2.26 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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6NX1
| STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL | Descriptor: | 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion | Authors: | Khan, J.A. | Deposit date: | 2019-02-07 | Release date: | 2020-02-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists. Acs Med.Chem.Lett., 10, 2019
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6XP9
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8HUM
| X-ray structure of human PPAR gamma ligand binding domain-lanifibranor-SRC1 coactivator peptide co-crystals obtained by co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid, Isoform 1 of Peroxisome proliferator-activated receptor gamma | Authors: | Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I. | Deposit date: | 2022-12-24 | Release date: | 2023-08-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor. Antioxidants, 12, 2023
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3OOF
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