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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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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1XVP
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![BU of 1xvp by Molmil](/molmil-images/mine/1xvp) | crystal structure of CAR/RXR heterodimer bound with SRC1 peptide, fatty acid and CITCO | Descriptor: | 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME, Orphan nuclear receptor NR1I3, PENTADECANOIC ACID, ... | Authors: | Xu, R.X, Lambert, M.H, Wisely, B.B, Warren, E.N, Weinert, E.E, Waitt, G.M, Williams, J.D, Moore, L.B, Willson, T.M, Moore, J.T. | Deposit date: | 2004-10-28 | Release date: | 2004-12-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Structural Basis for Constitutive Activity in the Human CAR/RXRalpha Heterodimer. Mol.Cell, 16, 2004
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2HCD
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![BU of 2hcd by Molmil](/molmil-images/mine/2hcd) | Crystal structure of the ligand binding domain of the Vitamin D nuclear receptor in complex with Gemini and a coactivator peptide | Descriptor: | 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E), ... | Authors: | Ciesielski, F, Rochel, N, Moras, D. | Deposit date: | 2006-06-16 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 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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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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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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6U25
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![BU of 6u25 by Molmil](/molmil-images/mine/6u25) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | Descriptor: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-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]cyclohexane-1-carboxylic acid | Authors: | Sack, J. | Deposit date: | 2019-08-19 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem., 62, 2019
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7ZFG
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![BU of 7zfg by Molmil](/molmil-images/mine/7zfg) | VDR complex with aromatic D-ring analog | Descriptor: | (1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]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 (2.62 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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7CXJ
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![BU of 7cxj by Molmil](/molmil-images/mine/7cxj) | |
7AXD
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![BU of 7axd by Molmil](/molmil-images/mine/7axd) | |
2HBH
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![BU of 2hbh by Molmil](/molmil-images/mine/2hbh) | Crystal structure of Vitamin D nuclear receptor ligand binding domain bound to a locked side-chain analog of calcitriol and SRC-1 peptide | Descriptor: | 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z), ... | Authors: | Rochel, N, Hourai, S, Moras, D. | Deposit date: | 2006-06-14 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Crystal structure of the vitamin D nuclear receptor ligand binding domain in complex with a locked side chain analog of calcitriol Arch.Biochem.Biophys., 460, 2007
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5X0R
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![BU of 5x0r by Molmil](/molmil-images/mine/5x0r) | Crystal Structure of PXR LBD Complexed with SJB7 | Descriptor: | 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2 | Authors: | Lv, L, Lin, W, Chai, S.C, Zhang, Q, Chen, T. | Deposit date: | 2017-01-23 | Release date: | 2017-10-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.665 Å) | Cite: | SPA70 is a potent antagonist of human pregnane X receptor. Nat Commun, 8, 2017
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8SVS
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![BU of 8svs by Molmil](/molmil-images/mine/8svs) | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-328 | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, 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 (2.68 Å) | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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7BNS
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![BU of 7bns by Molmil](/molmil-images/mine/7bns) | VDR complex with BXL-62 | Descriptor: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2021-01-22 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Vitamin D Analogs Bearing C-20 Modifications Stabilize the Agonistic Conformation of Non-Responsive Vitamin D Receptor Variants. Int J Mol Sci, 23, 2022
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6KTM
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![BU of 6ktm by Molmil](/molmil-images/mine/6ktm) | |
7CXL
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5AVI
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![BU of 5avi by Molmil](/molmil-images/mine/5avi) | Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 4 | Descriptor: | Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate | Authors: | Matsui, Y, Hanzawa, H, Tamaki, K. | Deposit date: | 2015-06-16 | Release date: | 2015-08-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists Bioorg.Med.Chem.Lett., 25, 2015
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7AXG
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![BU of 7axg by Molmil](/molmil-images/mine/7axg) | Crystal structure of the hPXR-LBD in complex with tributyltin | Descriptor: | Nuclear receptor subfamily 1 group I member 2, tributylstannanyl | Authors: | Delfosse, V, Huet, T, Blanc, P, Bourguet, W. | Deposit date: | 2020-11-09 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures. Proc.Natl.Acad.Sci.USA, 118, 2021
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6S41
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![BU of 6s41 by Molmil](/molmil-images/mine/6s41) | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455 | Descriptor: | 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | Authors: | Focken, T, Maskos, K, Griessner, A, Krapp, S. | Deposit date: | 2019-06-26 | Release date: | 2019-10-02 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective NaV1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy. J.Med.Chem., 62, 2019
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1XV9
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![BU of 1xv9 by Molmil](/molmil-images/mine/1xv9) | crystal structure of CAR/RXR heterodimer bound with SRC1 peptide, fatty acid, and 5b-pregnane-3,20-dione. | Descriptor: | (5BETA)-PREGNANE-3,20-DIONE, Orphan nuclear receptor NR1I3, PENTADECANOIC ACID, ... | Authors: | Xu, R.X, Lambert, M.H, Wisely, B.B, Warren, E.N, Weinert, E.E, Waitt, G.M, Williams, J.D, Moore, L.B, Willson, T.M, Moore, J.T. | Deposit date: | 2004-10-27 | Release date: | 2004-12-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A Structural Basis for Constitutive Activity in the Human CAR/RXRalpha Heterodimer. Mol.Cell, 16, 2004
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1KV6
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![BU of 1kv6 by Molmil](/molmil-images/mine/1kv6) | X-ray structure of the orphan nuclear receptor ERR3 ligand-binding domain in the constitutively active conformation | Descriptor: | ESTROGEN-RELATED RECEPTOR GAMMA, steroid receptor coactivator 1 | Authors: | Greschik, H, Wurtz, J.-M, Sanglier, S, Bourguet, W, van Dorsselaer, A, Moras, D, Renaud, J.-P, Structural Proteomics in Europe (SPINE) | Deposit date: | 2002-01-25 | Release date: | 2003-01-25 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and Functional Evidence for Ligand-Independent Transcriptional Activation by the Estrogen-Related Receptor 3 Mol.Cell, 9, 2002
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3DR1
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![BU of 3dr1 by Molmil](/molmil-images/mine/3dr1) | Side-chain fluorine atoms of non-steroidal vitamin D3 analogs stabilize helix 12 of vitamin D receptor | Descriptor: | (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol, MAGNESIUM ION, SRC-1 (LXXLL motif) from Nuclear receptor coactivator 1, ... | Authors: | Sato, Y, Rochel, N, Moras, D. | Deposit date: | 2008-07-10 | Release date: | 2009-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Superagonistic fluorinated vitamin D3 analogs stabilize helix 12 of the vitamin D receptor. Chem.Biol., 15, 2008
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1YY4
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![BU of 1yy4 by Molmil](/molmil-images/mine/1yy4) | Crystal structure of estrogen receptor beta complexed with 1-chloro-6-(4-hydroxy-phenyl)-naphthalen-2-ol | Descriptor: | 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL, Estrogen receptor beta, STEROID RECEPTOR COACTIVATOR-1 | Authors: | Mewshaw, R.E, Edsall Jr, R.J, Yang, C, Manas, E.S, Xu, Z.B, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | Deposit date: | 2005-02-23 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity J.Med.Chem., 48, 2005
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