4G1Y
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![BU of 4g1y by Molmil](/molmil-images/mine/4g1y) | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | Descriptor: | (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-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 (2.85 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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6IJR
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![BU of 6ijr by Molmil](/molmil-images/mine/6ijr) | Human PPARgamma ligand binding domain complexed with SB1495 | Descriptor: | 16 mer peptide from Nuclear receptor coactivator 1, N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide, Peroxisome proliferator-activated receptor gamma | Authors: | Jang, J.Y, Han, B.W. | Deposit date: | 2018-10-11 | Release date: | 2019-10-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural basis for the inhibitory effects of a novel reversible covalent ligand on PPAR gamma phosphorylation. Sci Rep, 9, 2019
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7BO6
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![BU of 7bo6 by Molmil](/molmil-images/mine/7bo6) | VDR complex with LCA derivative | Descriptor: | (4R)-4-[(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]pentanoic acid, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2021-01-24 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Lithocholic acid-based design of noncalcemic vitamin D receptor agonists. Bioorg.Chem., 111, 2021
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6A5W
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![BU of 6a5w by Molmil](/molmil-images/mine/6a5w) | FXR-LBD with HNC143 and SRC1 | Descriptor: | 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-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: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.88 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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8SVU
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![BU of 8svu by Molmil](/molmil-images/mine/8svu) | Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in apo form | Descriptor: | GLYCEROL, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1 | 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: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8P9W
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![BU of 8p9w by Molmil](/molmil-images/mine/8p9w) | vitamin D receptor complex with Xe4MeCF3 analog | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Belorusova, A.Y, Rochel, N. | Deposit date: | 2023-06-06 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A vitamin D-based strategy overcomes chemoresistant prostate cancer To Be Published
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4G20
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![BU of 4g20 by Molmil](/molmil-images/mine/4g20) | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | Descriptor: | 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-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 (2.9 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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4G21
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![BU of 4g21 by Molmil](/molmil-images/mine/4g21) | 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 (2.9 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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8CCT
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![BU of 8cct by Molmil](/molmil-images/mine/8cct) | Crystal structure of the human PXR ligand-binding domain in complex with 2,2'-dichloro bisphenol A | Descriptor: | 2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol, Nuclear receptor subfamily 1 group I member 2 | Authors: | Derosa, Q, Grimaldi, M, Carivenc, C, Boulahtouf, A, Bourguet, W, Balaguer, P. | Deposit date: | 2023-01-27 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of the hPXR-LBD in complex with 2,2'-dichloro bisphenol A To Be Published
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4G1D
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![BU of 4g1d by Molmil](/molmil-images/mine/4g1d) | 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'-methyl-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: | 2012-07-10 | Release date: | 2012-09-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 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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8SVR
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![BU of 8svr by Molmil](/molmil-images/mine/8svr) | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-326 | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, 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 (2.92 Å) | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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3P88
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![BU of 3p88 by Molmil](/molmil-images/mine/3p88) | FXR bound to isoquinolinecarboxylic acid | Descriptor: | 7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid, Farnesoid X receptor, Nuclear receptor coactivator 1, ... | Authors: | Madauss, K.P, Williams, S.P, Deaton, D.N. | Deposit date: | 2010-10-13 | Release date: | 2011-08-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene. Bioorg.Med.Chem.Lett., 21, 2011
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6A5Z
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![BU of 6a5z by Molmil](/molmil-images/mine/6a5z) | Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 and 9cRA and SRC1 | Descriptor: | (9cis)-retinoic acid, 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, ... | Authors: | Wang, N, Liu, J. | Deposit date: | 2018-06-25 | Release date: | 2018-10-10 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.95 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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3DCU
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![BU of 3dcu by Molmil](/molmil-images/mine/3dcu) | FXR with SRC1 and GSK8062 | Descriptor: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic 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 (2.95 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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5DSH
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![BU of 5dsh by Molmil](/molmil-images/mine/5dsh) | |
8HUK
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![BU of 8huk by Molmil](/molmil-images/mine/8huk) | X-ray structure of human PPAR alpha ligand binding domain-lanifibranor-SRC1 coactivator peptide co-crystals obtained by soaking | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Honda, A, Oyama, T, Ishii, I. | Deposit date: | 2022-12-24 | Release date: | 2023-08-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.981 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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6T2M
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![BU of 6t2m by Molmil](/molmil-images/mine/6t2m) | VDR-ZK168281 complex | Descriptor: | Nuclear receptor coactivator 1, Vitamin D3 receptor A, ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2019-10-09 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Analysis of VDR Complex with ZK168281 Antagonist. J.Med.Chem., 63, 2020
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3RUT
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![BU of 3rut by Molmil](/molmil-images/mine/3rut) | FXR with SRC1 and GSK359 | Descriptor: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-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 (3 Å) | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene. Bioorg.Med.Chem.Lett., 21, 2011
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9FBF
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![BU of 9fbf by Molmil](/molmil-images/mine/9fbf) | VDR complex with UG-481 | 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})-5-methyl-1-[(1~{R},2~{R})-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: | 2024-05-13 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 2024
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6A60
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![BU of 6a60 by Molmil](/molmil-images/mine/6a60) | Crystal structure of human FXR/RXR-LBD heterodimer bound to GW4064 and 9cRA and SRC1 | Descriptor: | (9cis)-retinoic acid, 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, ... | Authors: | Wang, N, Liu, J. | Deposit date: | 2018-06-25 | Release date: | 2018-10-10 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.05 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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7JYM
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![BU of 7jym by Molmil](/molmil-images/mine/7jym) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC SULFONE INVERSE AGONIST | Descriptor: | (3R,5S)-3-fluoro-5-[(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]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | Authors: | Sack, J. | Deposit date: | 2020-08-31 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.051 Å) | Cite: | Novel Tricyclic Pyroglutamide Derivatives as Potent ROR gamma t Inverse Agonists Identified using a Virtual Screening Approach. Acs Med.Chem.Lett., 11, 2020
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3RVF
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![BU of 3rvf by Molmil](/molmil-images/mine/3rvf) | FXR with SRC1 and GSK2034 | Descriptor: | 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2011-05-06 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene. Bioorg.Med.Chem.Lett., 21, 2011
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4S0T
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![BU of 4s0t by Molmil](/molmil-images/mine/4s0t) | |
6L96
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![BU of 6l96 by Molmil](/molmil-images/mine/6l96) | Structure of PPARalpha-LBD/pemafibrate/SRC1 peptide | Descriptor: | (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid, Peroxisome proliferator-activated receptor alpha, SRC1 coactivator peptide | Authors: | Kawasaki, M, Kambe, A, Yamamoto, Y, Arulmozhira, S, Ito, S, Nakagawa, Y, Tokiwa, H, Nakano, S, Shimano, H. | Deposit date: | 2019-11-08 | Release date: | 2020-01-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Elucidation of Molecular Mechanism of a Selective PPAR alpha Modulator, Pemafibrate, through Combinational Approaches of X-ray Crystallography, Thermodynamic Analysis, and First-Principle Calculations. Int J Mol Sci, 21, 2020
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3HC6
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![BU of 3hc6 by Molmil](/molmil-images/mine/3hc6) | FXR with SRC1 and GSK088 | Descriptor: | 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]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 (3.2 Å) | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg.Med.Chem.Lett., 19, 2009
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