3OMQ
| Fragment-Based Design of novel Estrogen Receptor Ligands | Descriptor: | 2-[(trifluoromethyl)sulfonyl]-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 (1.97 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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5Q19
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-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: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.98 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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4Y29
| Identification of a novel PPARg ligand that regulates metabolism | Descriptor: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, Peptide from Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | Authors: | Wang, R, Li, Y. | Deposit date: | 2015-02-09 | Release date: | 2015-09-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective targeting of PPAR gamma by the natural product chelerythrine with a unique binding mode and improved antidiabetic potency. Sci Rep, 5, 2015
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5MX7
| 1a,20S-dihydroxyvitamin D3 VDR complex | Descriptor: | 1a,20S-dihydroxyvitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2017-01-21 | Release date: | 2017-11-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | 1 alpha,20S-Dihydroxyvitamin D3 Interacts with Vitamin D Receptor: Crystal Structure and Route of Chemical Synthesis. Sci Rep, 7, 2017
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7BQ3
| X-ray structure of human PPARalpha ligand binding domain-GW7647-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic 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 (1.98 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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5JI0
| PPARgamma-RXRalpha(S427F) heterodimer in complex with SRC-1, rosiglitazone, and 9-cis-retanoic acid | Descriptor: | (9cis)-retinoic acid, 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), ... | Authors: | Bloudoff, K, Larsen, N.A. | Deposit date: | 2016-04-21 | Release date: | 2017-04-26 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | PPARgamma-RXRalpha(S427F) heterodimer in complex with SRC-1, rosiglitazone, and 9-cis-retanoic acid To Be Published
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2FVJ
| A novel anti-adipogenic partial agonist of peroxisome proliferator-activated receptor-gamma (PPARG) recruits pparg-coactivator-1 alpha (PGC1A) but potentiates insulin signaling in vitro | Descriptor: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE, GLYCEROL, Nuclear receptor coactivator 1, ... | Authors: | Benz, J, Burgermeister, E, Flament, A, Schnoebelen, A, Stihle, M, Gsell, B, Rufer, A, Ruf, A, Kuhn, B, Maerki, H.P, Mizrahi, J, Sebokova, E, Niesor, E, Meyer, M. | Deposit date: | 2006-01-31 | Release date: | 2006-05-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A novel partial agonist of peroxisome proliferator-activated receptor-gamma (PPARgamma) recruits PPARgamma-coactivator-1alpha, prevents triglyceride accumulation, and potentiates insulin signaling in vitro Mol.Endocrinol., 20, 2006
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6Q2W
| Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist | Descriptor: | (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma | Authors: | Ciesielski, F, Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L. | Deposit date: | 2018-12-03 | Release date: | 2019-05-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of novel quinoline sulphonamide derivatives as potent, selective and orally active ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 29, 2019
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6J3N
| RORgammat LBD complexed with Ursonic Acid and SRC2.2 | Descriptor: | (5beta)-3-oxours-12-en-28-oic acid, LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN, Nuclear receptor ROR-gamma | Authors: | Liu, Z.H, Huang, J, Tang, Y. | Deposit date: | 2019-01-05 | Release date: | 2020-01-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure of human RORgammat LBD with SCR2.2 at 1.99 Angstroms resolution To Be Published
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4WQP
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6W9H
| SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS | Descriptor: | 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione, Nuclear receptor ROR-gamma, Steroid receptor coactivator 1 fusion | Authors: | Sack, J.S. | Deposit date: | 2020-03-23 | Release date: | 2020-04-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists. Bioorg.Med.Chem.Lett., 30, 2020
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7OY4
| VDR complex of a side-chain hydroxylated derivatives of lithocholic acid | Descriptor: | (3S,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 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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6T4U
| ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand MRL871 | Descriptor: | (3alpha,8alpha)-cholest-5-ene-3,20-diol, 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, GLYCEROL, ... | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t. Proc.Natl.Acad.Sci.USA, 118, 2021
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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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5Q1A
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)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: | 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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5Q16
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, 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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3OKI
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7W3Q
| Crystal structure of RORgamma in complex with natural inverse agonist | Descriptor: | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2 | Authors: | Tian, S.Y, Li, Y. | Deposit date: | 2021-11-25 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of RORgamma in complex with natural inverse agonist To Be Published
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5X8U
| Crystal Structure of the wild Human ROR gamma Ligand Binding Domain. | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | Authors: | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | Deposit date: | 2017-03-03 | Release date: | 2017-06-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment Genes Cells, 22, 2017
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4YMQ
| X-ray co-structure of nuclear receptor ROR-GAMMAT + SRC2 peptide with a benzothiadiazole dioxide inverse agonist | Descriptor: | 4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | Authors: | li, X. | Deposit date: | 2015-03-07 | Release date: | 2015-04-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of 1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide analogs as new RORC modulators. Bioorg.Med.Chem.Lett., 25, 2015
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6VQF
| CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244- 487)-L6-SRC1(678-692)) IN COMPLEX WITH AN INVERSE AGONIST | Descriptor: | (1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid, GLYCEROL, Nuclear receptor ROR-gamma | Authors: | Sack, J.S. | Deposit date: | 2020-02-05 | Release date: | 2020-04-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of BMS-986251: A Clinically Viable, Potent, and Selective ROR gamma t Inverse Agonist. Acs Med.Chem.Lett., 11, 2020
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5YCP
| Human PPARgamma ligand binding domain complexed with Rosiglitazone | Descriptor: | 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), Nuclear receptor coactivator 1, ... | 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 Å) | Cite: | Structural Basis for the Enhanced Anti-Diabetic Efficacy of Lobeglitazone on PPAR gamma. Sci Rep, 8, 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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3CTB
| Tethered PXR-LBD/SRC-1p apoprotein | Descriptor: | Pregnane X receptor, Linker, Steroid receptor coactivator 1 | Authors: | Lesburg, C.A. | Deposit date: | 2008-04-11 | Release date: | 2008-12-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability Protein Eng.Des.Sel., 21, 2008
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