7RS8
 
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16 | | Descriptor: | (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7RRX
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19 | | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, CHLORIDE ION, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7RS7
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | | Descriptor: | (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4YPQ
 | | Crystal structure of the ROR(gamma)t ligand binding domain in complex with 4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-indazol-3-yl)benzoic acid | | Descriptor: | 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, MAGNESIUM ION, Nuclear receptor ROR-gamma | | Authors: | Leysen, S, Scheepstra, M, van Almen, G.C, Ottmann, C, Brunsveld, L. | | Deposit date: | 2015-03-13 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Identification of an allosteric binding site for ROR gamma t inhibition.
Nat Commun, 6, 2015
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5XZF
 | | Vitamin D receptor with a synthetic ligand ADRO1 | | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, FORMIC ACID, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N. | | Deposit date: | 2017-07-12 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex.
J. Med. Chem., 61, 2018
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6EL7
 | | Glucocorticoid Receptor in complex with compound 31 | | Descriptor: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | | Authors: | Edman, K, Wissler, L. | | Deposit date: | 2017-09-28 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
J. Med. Chem., 61, 2018
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5Y7X
 | | Human Peroxisome proliferator-activated receptor (PPAR) delta in complexed with a potent and selective agonist | | Descriptor: | 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid, CHLORIDE ION, POTASSIUM ION, ... | | Authors: | Kim, H.L, Chin, J.W, Cho, S.J, Song, J.Y, Yoon, H.S, Bae, J.H. | | Deposit date: | 2017-08-18 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Design, synthesis, and the X-ray co-crystal structure of Highly Potent, Selective, and Orally Bioavailable, Novel Peroxisome Proliferator-Activated Receptor delta Agonists
To Be Published
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5Y41
 | | Crystal Structure of LIGAND-BOUND NURR1-LBD | | Descriptor: | (13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sreekanth, R, Lescar, J, Yoon, H.S. | | Deposit date: | 2017-07-31 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | PGE1 and PGA1 bind to Nurr1 and activate its transcriptional function.
Nat.Chem.Biol., 2020
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5YCN
 | | Human PPARgamma ligand binding domain complexed with Lobeglitazone | | Descriptor: | (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Jang, J.Y, Han, B.W. | | Deposit date: | 2017-09-07 | | Release date: | 2018-09-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Basis for the Enhanced Anti-Diabetic Efficacy of Lobeglitazone on PPAR gamma.
Sci Rep, 8, 2018
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4X1F
 | | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Ethinyl estradiol, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Huet, T, Bourguet, W. | | Deposit date: | 2014-11-24 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Nat Commun, 6, 2015
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6EU9
 | | Crystal structure of Platynereis dumerilii RAR ligand-binding domain in complex with all-trans retinoic acid | | Descriptor: | RETINOIC ACID, Retinoic acid receptor | | Authors: | Handberg-Thorsager, M, Gutierrez-Mazariegos, J, Arold, S.T, Nadendla, E.K, Bertucci, P.Y, Germain, P, Tomancak, P, Pierzchalski, K, Jones, J.W, Albalat, R, Kane, M.A, Bourguet, W, Laudet, V, Arendt, D, Schubert, M. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | The ancestral retinoic acid receptor was a low-affinity sensor triggering neuronal differentiation.
Sci Adv, 4, 2018
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5Y2T
 | | Structure of PPARgamma ligand binding domain - lobeglitazone complex | | Descriptor: | (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma | | Authors: | Im, Y.J, Lee, M. | | Deposit date: | 2017-07-27 | | Release date: | 2017-12-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of PPAR gamma complexed with lobeglitazone and pioglitazone reveal key determinants for the recognition of antidiabetic drugs
Sci Rep, 7, 2017
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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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4IWC
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with a Dynamic Thiophene-derivative | | Descriptor: | 4,4'-thiene-2,5-diylbis(3-methylphenol), Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
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6ESN
 | | Ligand complex of RORg LBD | | Descriptor: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2017-10-23 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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4J5X
 | | Crystal Structure of the SR12813-bound PXR/RXRalpha LBD Heterotetramer Complex | | Descriptor: | Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1, Retinoic acid receptor RXR-alpha, ... | | Authors: | Wallace, B.D, Betts, L, Redinbo, M.R. | | Deposit date: | 2013-02-10 | | Release date: | 2013-08-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and Functional Analysis of the Human Nuclear Xenobiotic Receptor PXR in Complex with RXRalpha.
J.Mol.Biol., 425, 2013
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5YD6
 | | Crystal structure of PG-bound Nurr1-LBD | | Descriptor: | (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid, MAGNESIUM ION, Nuclear receptor subfamily 4 group A member 2 | | Authors: | Sreekanth, R, Yoon, H.S. | | Deposit date: | 2017-09-11 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure of Nurr1 bound to cyclopentenone prostaglandin A2 and its mechanism of action in ameliorating dopaminergic neurodegeneration in Drosophila
To Be Published
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4JAZ
 | | Crystal structure of the complex between PPARgamma LBD and trans-resveratrol | | Descriptor: | Peroxisome proliferator-activated receptor gamma, RESVERATROL | | Authors: | Pochetti, G, Capelli, D, Montanari, R, Calleri, E, Moaddel, R, Temporini, C. | | Deposit date: | 2013-02-19 | | Release date: | 2014-02-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Resveratrol and Its Metabolites Bind to PPARs.
Chembiochem, 15, 2014
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5XZH
 | | Vitamin D receptor with a synthetic ligand ADRO2 | | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N. | | Deposit date: | 2017-07-12 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex.
J. Med. Chem., 61, 2018
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4WPF
 | | Crystal structure of RORc in complex with a phenyl sulfonamide agonist | | Descriptor: | N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide, Nuclear receptor ROR-gamma, RHKILHRLLQEGSPS | | Authors: | Kiefer, J.R, Wallweber, H.A, de Leon Boenig, G, Hymowitz, S.G. | | Deposit date: | 2014-10-18 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action.
Acs Med.Chem.Lett., 6, 2015
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4X1G
 | | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol and the pesticide trans-nonachlor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Ethinyl estradiol, ISOPROPYL ALCOHOL, ... | | Authors: | Delfosse, V, Huet, T, Bourguet, W. | | Deposit date: | 2014-11-24 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Nat Commun, 6, 2015
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5YCP
 | | Human PPARgamma ligand binding domain complexed with Rosiglitazone | | Descriptor: | 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), Nuclear receptor coactivator 1, ... | | Authors: | Jang, J.Y, Han, B.W. | | Deposit date: | 2017-09-07 | | Release date: | 2018-09-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for the Enhanced Anti-Diabetic Efficacy of Lobeglitazone on PPAR gamma.
Sci Rep, 8, 2018
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4JGV
 | | Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with THPN | | Descriptor: | 1-(3,4,5-trihydroxyphenyl)nonan-1-one, GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | | Authors: | Zhang, Q, Li, F, Li, A, Tian, X, Wan, W, Wan, Y, Chen, H, Xing, Y, Wu, Q, Lin, T. | | Deposit date: | 2013-03-04 | | Release date: | 2013-12-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Orphan nuclear receptor TR3 acts in autophagic cell death via mitochondrial signaling pathway.
Nat.Chem.Biol., 10, 2014
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5Y1J
 | | Crystal structure of human FXR in complex with a functional drug ligand | | Descriptor: | 2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, Bile acid receptor, Peptide from Nuclear receptor coactivator 2 | | Authors: | Lu, Y, Li, Y. | | Deposit date: | 2017-07-20 | | Release date: | 2018-10-31 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of human FXR in complex with a functional drug liagnd
To Be Published
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7RKE
 | | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide | | Descriptor: | 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W. | | Deposit date: | 2021-07-22 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core.
Acs Med.Chem.Lett., 13, 2022
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