7AXJ
 
 | | Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, ESTRADIOL, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 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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3FUR
 | | Crystal Structure of PPARg in complex with INT131 | | Descriptor: | 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide, CHLORIDE ION, Nuclear receptor coactivator 1, ... | | Authors: | Wang, Z, Liu, J, Walker, N. | | Deposit date: | 2009-01-14 | | Release date: | 2009-06-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | INT131: a selective modulator of PPAR gamma.
J.Mol.Biol., 386, 2009
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2PRG
 | | LIGAND-BINDING DOMAIN OF THE HUMAN PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA | | Descriptor: | 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), NUCLEAR RECEPTOR COACTIVATOR SRC-1, ... | | Authors: | Nolte, R.T, Wisely, G.B, Milburn, M.V. | | Deposit date: | 1998-08-14 | | Release date: | 1999-07-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ligand binding and co-activator assembly of the peroxisome proliferator-activated receptor-gamma.
Nature, 395, 1998
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5Q1C
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)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 (2.3 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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5X8W
 | | Crystal Structure of the mutant 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 (2.3 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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5Q1F
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid | | 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 (2.3 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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6P2B
 | | Tethered PXR-LBD/SRC-1p bound to Garcinoic Acid | | Descriptor: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Walton, W.G, Pellock, S.J, Redinbo, M.R. | | Deposit date: | 2019-05-21 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Garcinoic Acid Is a Natural and Selective Agonist of Pregnane X Receptor.
J.Med.Chem., 63, 2020
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6DUP
 | | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7 | | Descriptor: | (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Chen, X, Zhang, Y, Mclean, L.R. | | Deposit date: | 2018-06-21 | | Release date: | 2018-08-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018
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8FPE
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-BP | | Descriptor: | N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Li, Y, Chen, T. | | Deposit date: | 2023-01-04 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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3P89
 | | FXR bound to a quinolinecarboxylic acid | | Descriptor: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-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 (2.3 Å) | | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene.
Bioorg.Med.Chem.Lett., 21, 2011
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5DVC
 | | Human PPARgamma ligand binding dmain complexed with SB1453 in a covalent bonded form | | Descriptor: | N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Jang, J.Y. | | Deposit date: | 2015-09-21 | | Release date: | 2016-09-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Human PPARgamma ligand binding dmain complexed with SB1453 in a covalent bonded form
To Be Published
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2NPA
 | | the crystal structure of the human PPARaplpha ligand binding domain in complex with a a-hydroxyimino phenylpropanoic acid | | Descriptor: | (2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOXY]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID, Peroxisome proliferator-activated receptor alpha, SRC- peptide from Nuclear receptor coactivator 1 | | Authors: | Kim, K.H, Chung, H.K, Han, H.O, Kim, S.H, Koh, J.S, Kim, G.T. | | Deposit date: | 2006-10-26 | | Release date: | 2007-10-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of oxime ethers of alpha-acyl-beta-phenylpropanoic acids as PPAR dual agonists
Bioorg.Med.Chem.Lett., 17, 2007
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5Q1B
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid, 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 (2.3 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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7CXI
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7CXH
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5Y44
 | | A novel moderator XD4 for bile acid receptor | | Descriptor: | Bile acid receptor, Peptide from Nuclear receptor coactivator 1, SULFATE ION, ... | | Authors: | Lu, Y, Li, Y. | | Deposit date: | 2017-08-01 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A novel moderator XD4 for bile acid receptor
To Be Published
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5GTP
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8SVO
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-310 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-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 (2.35 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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4JYG
 | | Crystal structure of RARbeta LBD in complex with agonist BMS411 [4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid] | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid, CITRATE ANION, ... | | 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 (2.35 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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7CXF
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4RUJ
 | | Crystal structure of zVDR L337H mutant-VD complex | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Huet, T, Moras, D, Rochel, N. | | Deposit date: | 2014-11-20 | | Release date: | 2015-10-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | A vitamin D receptor selectively activated by gemini analogs reveals ligand dependent and independent effects.
Cell Rep, 10, 2015
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4UDB
 | | MR in complex with desisobutyrylciclesonide | | Descriptor: | DESISOBUYTYRYL CICLESONIDE, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, JellesmarkJensen, T, Cavallin, A, Nilsson, E, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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8HUP
 | | X-ray structure of human PPAR gamma ligand binding domain-seladelpar-SRC1 coactivator peptide co-crystals obtained by co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, Isoform 1 of Peroxisome proliferator-activated receptor gamma, Seladelpar | | Authors: | Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I. | | Deposit date: | 2022-12-24 | | Release date: | 2023-08-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.36 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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7WGO
 | | X-ray structure of human PPAR gamma ligand binding domain-bezafibrate co-rystals obtained by co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC 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 (2.36 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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8EQZ
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6 | | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Li, Y, Chen, T. | | Deposit date: | 2022-10-11 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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