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6CHZ
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BU of 6chz by Molmil
Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224.
Descriptor: 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor
Authors:Larsen, N.A.
Deposit date:2018-02-23
Release date:2018-03-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
6CVH
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BU of 6cvh by Molmil
Identification and biological evaluation of thiazole-based inverse agonists of RORgt
Descriptor: Nuclear receptor ROR-gamma, trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid
Authors:Spurlino, J, Milligan, C.
Deposit date:2018-03-28
Release date:2018-04-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t.
Bioorg. Med. Chem. Lett., 28, 2018
6AVI
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BU of 6avi by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and Nonanoic acid
Descriptor: 2-chloro-5-nitro-N-phenylbenzamide, Peroxisome proliferator-activated receptor gamma, nonanoic acid
Authors:Shang, J, Kojetin, D.J.
Deposit date:2017-09-02
Release date:2018-09-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
6DH9
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BU of 6dh9 by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with MSDC-0602
Descriptor: (5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma, nonanoic acid
Authors:Shang, J, Kojetin, D.J.
Deposit date:2018-05-18
Release date:2019-05-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with MSDC-0602
To Be Published
6DBH
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BU of 6dbh by Molmil
Crystal structure of PPAR gamma in complex with NMP422
Descriptor: 4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid, CHLORIDE ION, Peroxisome proliferator-activated receptor gamma
Authors:Mou, T.C, Chrisman, I.M, Hughes, T.S, Sprang, S.R.
Deposit date:2018-05-03
Release date:2019-05-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.597 Å)
Cite:Crystal structure of PPAR gamma in complex with NMP422
To Be Published
3R5M
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BU of 3r5m by Molmil
Crystal structure of RXRalphaLBD complexed with the agonist magnolol
Descriptor: 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha
Authors:Zhang, H, Chen, L, Chen, J, Hu, L, Jiang, H, Shen, X.
Deposit date:2011-03-18
Release date:2012-02-08
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Molecular determinants of magnolol targeting both RXR(alpha) and PPAR(gamma).
Plos One, 6, 2011
2GPO
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BU of 2gpo by Molmil
Estrogen Related Receptor-gamma ligand binding domain complexed with a synthetic peptide from RIP140
Descriptor: Estrogen-related receptor gamma, Nuclear receptor-interacting protein 1
Authors:Wang, L, Zuercher, W.J, Consler, T.G, Lambert, M.H, Miller, A.B, Osband-miller, L.A, McKee, D.D, Willson, T.M, Nolte, R.T.
Deposit date:2006-04-18
Release date:2006-09-26
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.
J.Biol.Chem., 281, 2006
2GPU
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BU of 2gpu by Molmil
Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen
Descriptor: 4-HYDROXYTAMOXIFEN, Estrogen-related receptor gamma
Authors:Wang, L, Zuercher, W.J, Consler, T.G, Lambert, M.H, Miller, A.B, Osband-Miller, L.A, McKee, D.D, Willson, T.M, Nolte, R.T.
Deposit date:2006-04-18
Release date:2006-09-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.
J.Biol.Chem., 281, 2006
2HAM
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BU of 2ham by Molmil
Crystal structure of VDR LBD complexed to 2alpha-propyl-calcitriol
Descriptor: 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor
Authors:Hourai, S, Rochel, N, Moras, D.
Deposit date:2006-06-13
Release date:2006-08-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues
J.Med.Chem., 49, 2006
2GWX
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BU of 2gwx by Molmil
MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS
Descriptor: PROTEIN (PPAR-DELTA)
Authors:Xu, H.E, Lambert, M.H, Montana, V.G, Park, D.J, Blanchard, S, Brown, P, Sternbach, D, Lehmann, J, Bruce, G.W, Willson, T.M, Kliewer, S.A, Milburn, M.V.
Deposit date:1999-03-11
Release date:2000-03-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.
Mol.Cell, 3, 1999
6BR3
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BU of 6br3 by Molmil
Structure of RORgt in complex with a novel inverse agonist TAK-828.
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid
Authors:Skene, R.J, Hoffman, I.
Deposit date:2017-11-29
Release date:2018-03-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
6DUP
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BU of 6dup by Molmil
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
6DGO
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BU of 6dgo by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Troglitazone
Descriptor: (5S)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma
Authors:Shang, J, Kojetin, D.J.
Deposit date:2018-05-17
Release date:2019-05-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Quantitative structural assessment of graded receptor agonism.
Proc.Natl.Acad.Sci.USA, 116, 2019
3T03
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BU of 3t03 by Molmil
Crystal structure of PPAR gamma ligand binding domain in complex with a novel partial agonist GQ-16
Descriptor: (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
Authors:Rajagopalan, S, Webb, P, Baxter, J.D, Brennan, R.G, Phillips, K.J.
Deposit date:2011-07-19
Release date:2012-05-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:GQ-16, a novel peroxisome proliferator-activated receptor (PPAR gamma) ligand, promotes insulin sensitization without weight gain.
J.Biol.Chem., 287, 2012
6B0F
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BU of 6b0f by Molmil
ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH LSZ102
Descriptor: Estrogen receptor, GLYCEROL, LSZ102
Authors:Kirby, C.A, Baird, J.
Deposit date:2017-09-14
Release date:2018-04-04
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Discovery of LSZ102, a Potent, Orally Bioavailable Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen Receptor Positive Breast Cancer.
J. Med. Chem., 61, 2018
2LBD
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BU of 2lbd by Molmil
LIGAND-BINDING DOMAIN OF THE HUMAN RETINOIC ACID RECEPTOR GAMMA BOUND TO ALL-TRANS RETINOIC ACID
Descriptor: RETINOIC ACID, RETINOIC ACID RECEPTOR GAMMA
Authors:Renaud, J.-P, Rochel, N, Ruff, M, Moras, D, Structural Proteomics in Europe (SPINE)
Deposit date:1997-08-19
Release date:1997-11-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Crystal structure of the RAR-gamma ligand-binding domain bound to all-trans retinoic acid.
Nature, 378, 1995
6DCU
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BU of 6dcu by Molmil
Crystal structure of PPAR gamma co-crystallized with nTZDpa
Descriptor: 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Mou, T.C, Chrisman, I.M, Hughes, T.S, Sprang, S.R.
Deposit date:2018-05-08
Release date:2019-05-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Crystal structure of PPAR gamma in complex with NMP422
To Be Published
6DDA
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BU of 6dda by Molmil
Nurr1 Covalently Modified by a Dopamine Metabolite
Descriptor: 5-hydroxy-1,2-dihydro-6H-indol-6-one, BROMIDE ION, Nuclear receptor subfamily 4 group A member 2, ...
Authors:Bruning, J.M, Wang, Y, Otrabella, F, Boxue, T, Liu, H, Bhattacharya, P, Guo, S, Holton, J.M, Fletterick, R.J, Jacobson, M.P, England, P.M.
Deposit date:2018-05-09
Release date:2019-03-20
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Covalent Modification and Regulation of the Nuclear Receptor Nurr1 by a Dopamine Metabolite.
Cell Chem Biol, 26, 2019
2I0J
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BU of 2i0j by Molmil
Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia
Descriptor: (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor alpha
Authors:Wang, Y.
Deposit date:2006-08-10
Release date:2006-10-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia.
J.Med.Chem., 49, 2006
2I4Z
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BU of 2i4z by Molmil
Crystal structure of the complex between PPARgamma and the partial agonist LT127 (ureidofibrate derivative). This structure has been obtained from crystals soaked for 6 hours.
Descriptor: (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Pochetti, G, Mazza, F.
Deposit date:2006-08-23
Release date:2007-04-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Insights into the mechanism of partial agonism: crystal structures of the peroxisome proliferator-activated receptor gamma ligand-binding domain in the complex with two enantiomeric ligands
J.Biol.Chem., 282, 2007
6DF6
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BU of 6df6 by Molmil
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab
Descriptor: (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C.
Deposit date:2018-05-14
Release date:2019-02-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
2HAS
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BU of 2has by Molmil
Crystal structure of VDR LBD in complex with 2alpha-(1-propoxy) calcitriol
Descriptor: 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor
Authors:Hourai, S, Rochel, N, Moras, D.
Deposit date:2006-06-13
Release date:2006-08-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues
J.Med.Chem., 49, 2006
2HB8
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BU of 2hb8 by Molmil
Crystal structure of VDR LBD in complex with 2alpha-methyl calcitriol
Descriptor: 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3, Vitamin D3 receptor
Authors:Hourai, S, Rochel, N, Moras, D.
Deposit date:2006-06-14
Release date:2006-08-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues
J.Med.Chem., 49, 2006
2GPP
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BU of 2gpp by Molmil
Estrogen Related Receptor-gamma ligand binding domain complexed with a RIP140 peptide and synthetic ligand GSK4716
Descriptor: 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE, Estrogen-related receptor gamma, Nuclear receptor-interacting protein 1
Authors:Wang, L, Zuercher, W.J, Consler, T.G, Lambert, M.H, Miller, A.B, Osband-miller, L.A, McKee, D.D, Willson, T.M, Nolte, R.T.
Deposit date:2006-04-18
Release date:2006-09-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.
J.Biol.Chem., 281, 2006
6DHA
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BU of 6dha by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Hydroxy Pioglitazone (M-IV)
Descriptor: Hydroxy Pioglitazone (M-IV), Peroxisome proliferator-activated receptor gamma, nonanoic acid
Authors:Shang, J, Mosure, S.A, Kojetin, D.J.
Deposit date:2018-05-18
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structural Basis of Altered Potency and Efficacy Displayed by a Major in Vivo Metabolite of the Antidiabetic PPAR gamma Drug Pioglitazone.
J. Med. Chem., 62, 2019

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