7QPI
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![BU of 7qpi by Molmil](/molmil-images/mine/7qpi) | Structure of lamprey VDR in complex with 1,25D3 | Descriptor: | 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, ... | Authors: | Rochel, N. | Deposit date: | 2022-01-04 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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3OKH
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5NMB
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![BU of 5nmb by Molmil](/molmil-images/mine/5nmb) | 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~{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 | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2017-04-05 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 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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6ITM
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![BU of 6itm by Molmil](/molmil-images/mine/6itm) | Crystal structure of FXR in complex with agonist XJ034 | Descriptor: | 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone, Bile acid receptor, HD3 Peptide from Nuclear receptor coactivator 1 | Authors: | Zhang, H, Wang, Z. | Deposit date: | 2018-11-23 | Release date: | 2019-11-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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6FOD
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![BU of 6fod by Molmil](/molmil-images/mine/6fod) | Vitamin D nuclear receptor complex 1 | Descriptor: | (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 | Authors: | Rochel, N. | Deposit date: | 2018-02-07 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists. J. Med. Chem., 61, 2018
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3DCT
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![BU of 3dct by Molmil](/molmil-images/mine/3dct) | FXR with SRC1 and GW4064 | Descriptor: | 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 | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2008-06-04 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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
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![BU of 5q0l by Molmil](/molmil-images/mine/5q0l) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)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: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 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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4G1Z
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![BU of 4g1z by Molmil](/molmil-images/mine/4g1z) | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | Descriptor: | 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 | Authors: | Ciesielski, F, Sato, Y, Moras, D, Rochel, N. | Deposit date: | 2012-07-11 | Release date: | 2012-09-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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4G2H
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![BU of 4g2h by Molmil](/molmil-images/mine/4g2h) | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | Descriptor: | (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 | Authors: | Ciesielski, F, Sato, Y, Moras, D, Rochel, N. | Deposit date: | 2012-07-12 | Release date: | 2012-09-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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5Q0S
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![BU of 5q0s by Molmil](/molmil-images/mine/5q0s) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (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 | 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 (2.5 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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4HEE
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![BU of 4hee by Molmil](/molmil-images/mine/4hee) | Crystal structure of PPARgamma in complex with compound 13 | Descriptor: | 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 | Authors: | Han, S. | Deposit date: | 2012-10-03 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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1XIU
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![BU of 1xiu by Molmil](/molmil-images/mine/1xiu) | Crystal structure of the agonist-bound ligand-binding domain of Biomphalaria glabrata RXR | Descriptor: | (9cis)-retinoic acid, Nuclear receptor coactivator 1, RXR-like protein | Authors: | De Groot, A, De Rosny, E, Juillan-Binard, C, Ferrer, J.-L, Laudet, V, Pebay-Peroula, E, Fontecilla-Camps, J.-C, Borel, F. | Deposit date: | 2004-09-22 | Release date: | 2005-09-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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3RUU
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![BU of 3ruu by Molmil](/molmil-images/mine/3ruu) | FXR with SRC1 and GSK237 | Descriptor: | 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, ... | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2011-05-05 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene. Bioorg.Med.Chem.Lett., 21, 2011
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7WGP
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![BU of 7wgp by Molmil](/molmil-images/mine/7wgp) | X-ray structure of human PPAR gamma ligand binding domain-fenofibric acid co-crystals obtained by co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Isoform 1 of Peroxisome proliferator-activated receptor gamma | Authors: | Kamata, S, Honda, A, Akahane, M, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I. | Deposit date: | 2021-12-28 | Release date: | 2022-05-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Functional and Structural Insights into Human PPAR alpha / delta / gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate. Int J Mol Sci, 23, 2022
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7AOS
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![BU of 7aos by Molmil](/molmil-images/mine/7aos) | crystal structure of the RARalpha/RXRalpha ligand binding domain heterodimer in complex with a fragment of SRC1 coactivator | Descriptor: | 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid, 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID, GLYCEROL, ... | Authors: | le Maire, A, Guee, L, Bourguet, W. | Deposit date: | 2020-10-15 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Insights into the Interaction of the Intrinsically Disordered Co-activator TIF2 with Retinoic Acid Receptor Heterodimer (RXR/RAR). J.Mol.Biol., 433, 2021
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3S9S
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![BU of 3s9s by Molmil](/molmil-images/mine/3s9s) | Ligand binding domain of PPARgamma complexed with a benzimidazole partial agonist | Descriptor: | 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | Authors: | Lambert, M.H, Xu, R.X. | Deposit date: | 2011-06-02 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of GSK1997132B a novel centrally penetrant benzimidazole PPARgamma partial agonist. Bioorg.Med.Chem.Lett., 21, 2011
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6JQ7
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9EYR
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![BU of 9eyr by Molmil](/molmil-images/mine/9eyr) | VDR complex with gemini analog UG-480 | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-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 | Authors: | Rochel, N. | Deposit date: | 2024-04-09 | Release date: | 2024-06-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 67, 2024
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6BNS
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![BU of 6bns by Molmil](/molmil-images/mine/6bns) | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | Descriptor: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera | Authors: | DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H. | Deposit date: | 2017-11-17 | Release date: | 2017-12-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity. Bioorg. Med. Chem. Lett., 28, 2018
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6FO7
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![BU of 6fo7 by Molmil](/molmil-images/mine/6fo7) | Vitamin D nuclear receptor complex 3 | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2018-02-06 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists. J. Med. Chem., 61, 2018
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6A5X
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![BU of 6a5x by Molmil](/molmil-images/mine/6a5x) | FXR-LBD with HNC180 and SRC1 | Descriptor: | 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | Authors: | Wang, N, Liu, J. | Deposit date: | 2018-06-25 | Release date: | 2018-10-10 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding J. Biol. Chem., 293, 2018
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3HC5
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![BU of 3hc5 by Molmil](/molmil-images/mine/3hc5) | FXR with SRC1 and GSK826 | Descriptor: | 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2009-05-05 | Release date: | 2009-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg.Med.Chem.Lett., 19, 2009
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7ZFX
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![BU of 7zfx by Molmil](/molmil-images/mine/7zfx) | VDR complex with Aromatic-D-Ring Analog | Descriptor: | (1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, Synthesis, Biological Activity, and Structural Analysis of Novel Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3. J.Med.Chem., 65, 2022
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5Q0Q
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![BU of 5q0q by Molmil](/molmil-images/mine/5q0q) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate | 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 (2.6 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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4JYH
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![BU of 4jyh by Molmil](/molmil-images/mine/4jyh) | Crystal structure of RARbeta LBD in complex with selective agonist BMS948 [4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid] | Descriptor: | 4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid, CITRATE ANION, Nuclear receptor coactivator 1, ... | Authors: | Nadendla, E.K, Teyssier, C, Germain, P, Delfosse, V, Bourguet, W. | Deposit date: | 2013-03-29 | Release date: | 2014-03-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | An Unexpected Mode Of Binding Defines BMS948 as A Full Retinoic Acid Receptor beta (RAR beta , NR1B2) Selective Agonist. Plos One, 10, 2015
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