8CYO
 
 | | Nurr1 Covalently Bound to a Synthetic Ligand, 10.25, via a Disulfide Bond | | Descriptor: | 2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide, CHLORIDE ION, Nuclear receptor subfamily 4 group A member 2 | | Authors: | Bruning, J.M, Liu, J, England, P.M. | | Deposit date: | 2022-05-24 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Nurr1 Covalently Bound to a Synthetic Ligand, 10.25, via a Disulfide Bond
To Be Published
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5XPM
 | | Crystal structure of VDR-LBD complexed with 22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Kato, A, Itoh, T, Yamamoto, K. | | Deposit date: | 2017-06-03 | | Release date: | 2018-06-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Vitamin D Analogues with a p-Hydroxyphenyl Group at the C25 Position: Crystal Structure of Vitamin D Receptor Ligand-Binding Domain Complexed with the Ligand Explains the Mechanism Underlying Full Antagonistic Action
J. Med. Chem., 60, 2017
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5VB5
 | | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide | | Descriptor: | N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide, Nuclear receptor ROR-gamma, SRC2 chimera, ... | | Authors: | Li, X. | | Deposit date: | 2017-03-28 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.226 Å) | | Cite: | Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
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8DSZ
 | | PPARg bound to partial agonist H3B-487 | | Descriptor: | (2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Larsen, N.A. | | Deposit date: | 2022-07-24 | | Release date: | 2022-09-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Biochemical and structural basis for the pharmacological inhibition of nuclear hormone receptor PPAR gamma by inverse agonists.
J.Biol.Chem., 298, 2022
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8DSY
 | | PPARg bound to inverse agonist H3B-343 | | Descriptor: | Peroxisome proliferator-activated receptor gamma, {5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid | | Authors: | Larsen, N.A. | | Deposit date: | 2022-07-24 | | Release date: | 2022-09-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Biochemical and structural basis for the pharmacological inhibition of nuclear hormone receptor PPAR gamma by inverse agonists.
J.Biol.Chem., 298, 2022
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8E1A
 | | Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine, Androgen receptor | | Authors: | Lallous, N, Li, H, Radaeva, M, Dalal, K, Leblanc, E, Ban, F, Ciesielski, F, Chow, B, Morin, M, Singh, K, Rennie, P.S, Cherkasov, A. | | Deposit date: | 2022-08-10 | | Release date: | 2022-09-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors.
Cells, 11, 2022
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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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3ILZ
 | | Structure of TR-alfa bound to selective thyromimetic GC-1 in P212121 space group | | Descriptor: | Thyroid hormone receptor, alpha isoform 1 variant, {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid | | Authors: | Aparicio, R, Polikarpov, L, Bleicher, L. | | Deposit date: | 2009-08-07 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms.
Bmc Struct.Biol., 8, 2008
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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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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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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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8F8M
 | | LRH-1 bound to small molecule Tet and fragment of coactivator Tif2 | | Descriptor: | (1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Cato, M.L, Ortlund, E.A. | | Deposit date: | 2022-11-22 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Isosteric improvements to liver receptor homolog-1 small molecule modulators
To Be Published
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3GZ9
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd) in Complex with a Full Agonist | | Descriptor: | (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2009-04-06 | | Release date: | 2009-06-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
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3H52
 | | Crystal structure of the antagonist form of human glucocorticoid receptor | | Descriptor: | 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE, GLYCEROL, Glucocorticoid receptor, ... | | Authors: | Schoch, G.A, Benz, J, D'Arcy, B, Stihle, M, Burger, D, Thoma, R, Ruf, A. | | Deposit date: | 2009-04-21 | | Release date: | 2009-12-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular switch in the glucocorticoid receptor: active and passive antagonist conformations
J.Mol.Biol., 395, 2010
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3HLV
 | | Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and 16-alpha-hydroxy-estrone ((8S,9R,13S,14R,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one | | Descriptor: | (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Rajan, S.S, Kim, Y, Vanek, K, Joachimiak, A, Greene, G.L. | | Deposit date: | 2009-05-28 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of human alphaER-LBD in complex with GRIP peptide and 16alpha-hydroxyestrone
To be Published
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3HM1
 | | Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one) | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Rajan, S.S, Kim, Y, Vanek, K, Liwanag, M, Joachimiak, A, Greene, G.L. | | Deposit date: | 2009-05-28 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one)
To be Published
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3HO0
 | | Crystal structure of the PPARgamma-LBD complexed with a new aryloxy-3phenylpropanoic acid | | Descriptor: | (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Pochetti, G, Montanari, R, Mazza, F, Loiodice, F, Fracchiolla, G, Laghezza, A, Lavecchia, A, Novellino, E. | | Deposit date: | 2009-06-01 | | Release date: | 2009-10-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | New 2-Aryloxy-3-phenyl-propanoic Acids As Peroxisome Proliferator-Activated Receptors alpha/gamma Dual Agonists with Improved Potency and Reduced Adverse Effects on Skeletal Muscle Function
J.Med.Chem., 52, 2009
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8FB1
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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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8FAV
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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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8FB2
 | | HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET | | Descriptor: | (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione, 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Vajdos, F.F. | | Deposit date: | 2022-11-29 | | Release date: | 2023-03-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
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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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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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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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