5NI7
 
 | | Ligand complex of RORg LBD | | 分子名称: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2017-03-23 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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6CN6
 | | RORC2 LBD complexed with compound 34 | | 分子名称: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide, Nuclear receptor ROR-gamma | | 著者 | Kauppi, B, Vajdos, F. | | 登録日 | 2018-03-07 | | 公開日 | 2018-09-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
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6E3E
 | | Structure of RORgt in complex with a novel inverse agonist. | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid, Nuclear receptor ROR-gamma, ... | | 著者 | Skene, R.J, Hoffman, I. | | 登録日 | 2018-07-13 | | 公開日 | 2019-07-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor gamma t (ROR gamma t) Agonist Structure-Based Functionality Switching Approach from In House ROR gamma t Inverse Agonist to ROR gamma t Agonist.
J.Med.Chem., 62, 2019
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6B33
 | | Structure of RORgt in complex with a novel inverse agonist 3 | | 分子名称: | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide, Nuclear receptor ROR-gamma | | 著者 | Skene, R.J, Hoffman, I, Snell, G. | | 登録日 | 2017-09-20 | | 公開日 | 2018-11-21 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Design and Synthesis of Conformationally Constrained ROR gamma t Inverse Agonists.
Chemmedchem, 2019
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6ICJ
 | | Crystal structure of PPARgamma with compound BR102375K | | 分子名称: | 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one, GLYCEROL, Nuclear receptor coactivator 1, ... | | 著者 | Hong, E, Chin, J, Jang, T.H, Kim, K.H, Jung, W, Kim, S.H. | | 登録日 | 2018-09-06 | | 公開日 | 2019-09-11 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.483 Å) | | 主引用文献 | Crystal structure of PPARgamma with compound BR102375K
To Be Published
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3QT0
 | | Revealing a steroid receptor ligand as a unique PPARgamma agonist | | 分子名称: | 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE, Nuclear receptor coactivator 1 peptide, Peroxisome proliferator-activated receptor gamma | | 著者 | Rong, H. | | 登録日 | 2011-02-22 | | 公開日 | 2012-02-29 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.496 Å) | | 主引用文献 | Revealing a steroid receptor ligand as a unique PPAR gamma agonist.
Cell Res., 22, 2012
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4ZJW
 | | RORgamma in complex with inverse agonist 16 | | 分子名称: | 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide, Nuclear receptor ROR-gamma | | 著者 | Marcotte, D.J. | | 登録日 | 2015-04-29 | | 公開日 | 2015-06-17 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
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7QPI
 | | Structure of lamprey VDR in complex with 1,25D3 | | 分子名称: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, MAGNESIUM ION, Nuclear receptor coactivator 1, ... | | 著者 | Rochel, N. | | 登録日 | 2022-01-04 | | 公開日 | 2022-12-14 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Advances in Vitamin D Receptor Function and Evolution Based on the 3D Structure of the Lamprey Ligand-Binding Domain.
J.Med.Chem., 65, 2022
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3ET1
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4G1Z
 | | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | | 分子名称: | 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | 著者 | Ciesielski, F, Sato, Y, Moras, D, Rochel, N. | | 登録日 | 2012-07-11 | | 公開日 | 2012-09-26 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
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6ITM
 | | Crystal structure of FXR in complex with agonist XJ034 | | 分子名称: | 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone, Bile acid receptor, HD3 Peptide from Nuclear receptor coactivator 1 | | 著者 | Zhang, H, Wang, Z. | | 登録日 | 2018-11-23 | | 公開日 | 2019-11-27 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists.
J.Chem.Inf.Model., 60, 2020
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1U3S
 | | Crystal Structure of Estrogen Receptor beta complexed with WAY-797 | | 分子名称: | 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL, Estrogen receptor beta, steroid receptor coactivator-1 | | 著者 | 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. | | 登録日 | 2004-07-22 | | 公開日 | 2005-07-26 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
J.Med.Chem., 47, 2004
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1K7L
 | | The 2.5 Angstrom resolution crystal structure of the human PPARalpha ligand binding domain bound with GW409544 and a co-activator peptide. | | 分子名称: | 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID, Peroxisome proliferator activated receptor alpha, YTTRIUM (III) ION, ... | | 著者 | Xu, H.E, Lambert, M.H, Montana, V.G, Moore, L.B, Collins, J.L, Oplinger, J.A, Kliewer, S.A, Gampe Jr, R.T, McKee, D.D, Moore, J.T, Willson, T.M. | | 登録日 | 2001-10-19 | | 公開日 | 2001-12-05 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural determinants of ligand binding selectivity between the peroxisome proliferator-activated receptors.
Proc.Natl.Acad.Sci.USA, 98, 2001
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5NMB
 | | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain | | 分子名称: | (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~{S},5~{R})-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, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | 著者 | Rochel, N, Belorusova, A.Y. | | 登録日 | 2017-04-05 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | 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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4G2H
 | | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | | 分子名称: | (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | 著者 | Ciesielski, F, Sato, Y, Moras, D, Rochel, N. | | 登録日 | 2012-07-12 | | 公開日 | 2012-09-26 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
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6FOD
 | | Vitamin D nuclear receptor complex 1 | | 分子名称: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | 著者 | Rochel, N. | | 登録日 | 2018-02-07 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
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1XIU
 | | Crystal structure of the agonist-bound ligand-binding domain of Biomphalaria glabrata RXR | | 分子名称: | (9cis)-retinoic acid, Nuclear receptor coactivator 1, RXR-like protein | | 著者 | De Groot, A, De Rosny, E, Juillan-Binard, C, Ferrer, J.-L, Laudet, V, Pebay-Peroula, E, Fontecilla-Camps, J.-C, Borel, F. | | 登録日 | 2004-09-22 | | 公開日 | 2005-09-13 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Crystal Structure of a Novel Tetrameric Complex of Agonist-bound Ligand-binding Domain of Biomphalaria glabrata Retinoid X Receptor.
J.Mol.Biol., 354, 2005
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3BQD
 | | Doubling the Size of the Glucocorticoid Receptor Ligand Binding Pocket by Deacylcortivazol | | 分子名称: | 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone, Glucocorticoid receptor, Nuclear receptor coactivator 1 | | 著者 | Xu, H.E. | | 登録日 | 2007-12-20 | | 公開日 | 2008-01-15 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Doubling the size of the glucocorticoid receptor ligand binding pocket by deacylcortivazol.
Mol.Cell.Biol., 28, 2008
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3OKH
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3DCT
 | | FXR with SRC1 and GW4064 | | 分子名称: | 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1 | | 著者 | Williams, S.P, Madauss, K.P. | | 登録日 | 2008-06-04 | | 公開日 | 2008-08-12 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.
Bioorg.Med.Chem.Lett., 18, 2008
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5Q0L
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | 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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5Q0S
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | 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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4HEE
 | | Crystal structure of PPARgamma in complex with compound 13 | | 分子名称: | 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | 著者 | Han, S. | | 登録日 | 2012-10-03 | | 公開日 | 2013-08-21 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-gamma
Bioorg.Med.Chem.Lett., 23, 2013
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6LOA
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3RUU
 | | FXR with SRC1 and GSK237 | | 分子名称: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | | 著者 | Williams, S.P, Madauss, K.P. | | 登録日 | 2011-05-05 | | 公開日 | 2011-09-21 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.502 Å) | | 主引用文献 | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
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