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1OT7
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Structural Basis for 3-deoxy-CDCA Binding and Activation of FXR
Descriptor: 6-ETHYL-CHENODEOXYCHOLIC ACID, Bile Acid Receptor, ISO-URSODEOXYCHOLIC ACID, ...
Authors:Mi, L.Z, Devarakonda, S, Harp, J.M, Han, Q, Pellicciari, R, Willson, T.M, Khorasanizadeh, S, Rastinejad, F.
Deposit date:2003-03-21
Release date:2004-03-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Basis for Bile Acid Binding and Activation of the Nuclear Receptor FXR
Mol.Cell, 11, 2003
6C42
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1156
Descriptor: (2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol, Estrogen receptor
Authors:Fanning, S.W, Hodges-Gallager, L, Myles, D.C, Sun, R, Fowler, C.E, Green, B.D, Harmon, C.L, Greene, G.L, Kushner, P.J.
Deposit date:2018-01-11
Release date:2018-02-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:Specific stereochemistry of OP-1074 disrupts estrogen receptor alpha helix 12 and confers pure antiestrogenic activity.
Nat Commun, 9, 2018
1S0Z
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Crystal structure of the VDR LBD complexed to seocalcitol.
Descriptor: SEOCALCITOL, Vitamin D3 receptor
Authors:Tocchini-Valentini, G, Rochel, N, Wurtz, J.M, Moras, D.
Deposit date:2004-01-05
Release date:2004-04-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structures of the vitamin D nuclear receptor liganded with the vitamin D side chain analogues calcipotriol and seocalcitol, receptor agonists of clinical importance. Insights into a structural basis for the switching of calcipotriol to a receptor antagonist by further side chain modification.
J.Med.Chem., 47, 2004
1Q4X
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Crystal Structure of Human Thyroid Hormone Receptor beta LBD in complex with specific agonist GC-24
Descriptor: Thyroid hormone receptor beta-1, [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETIC ACID
Authors:Borngraeber, S, Budny, M.J, Chiellini, G, Cunha-Lima, S.T, Togashi, M, Webb, P, Baxter, J.D, Scanlan, T.S, Fletterick, R.J.
Deposit date:2003-08-04
Release date:2004-02-03
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Ligand selectivity by seeking hydrophobicity in thyroid hormone receptor.
Proc.Natl.Acad.Sci.USA, 100, 2003
1PQ9
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HUMAN LXR BETA HORMONE RECEPTOR COMPLEXED WITH T0901317 COMPLEX
Descriptor: 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL, Oxysterols receptor LXR-beta, benzenesulfonic acid
Authors:Farnegardh, M, Bonn, T, Sun, S, Ljunggren, J, Ahola, H, Wilhelmsson, A, Gustafsson, J.-A, Carlquist, M.
Deposit date:2003-06-18
Release date:2003-09-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands.
J.Biol.Chem., 278, 2003
1S19
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Crystal structure of VDR ligand binding domain complexed to calcipotriol.
Descriptor: CALCIPOTRIOL, Vitamin D3 receptor
Authors:Tocchini-Valentini, G, Rochel, N, Wurtz, J.M, Moras, D.
Deposit date:2004-01-06
Release date:2004-04-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of the vitamin D nuclear receptor liganded with the vitamin D side chain analogues calcipotriol and seocalcitol, receptor agonists of clinical importance. Insights into a structural basis for the switching of calcipotriol to a receptor antagonist by further side chain modification.
J.Med.Chem., 47, 2004
6BN6
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IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Descriptor: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor ROR-gamma, SULFATE ION
Authors:Sack, J.
Deposit date:2017-11-16
Release date:2017-12-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
1S0X
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Crystal structure of the human RORalpha ligand binding domain in complex with cholesterol sulfate at 2.2A
Descriptor: CHOLEST-5-EN-3-YL HYDROGEN SULFATE, Nuclear receptor ROR-alpha
Authors:Kallen, J, Schlaeppi, J.M, Bitsch, F, Delhon, I, Fournier, B.
Deposit date:2004-01-05
Release date:2004-02-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the human RORalpha Ligand binding domain in complex with cholesterol sulfate at 2.2 A
J.Biol.Chem., 279, 2004
6BR2
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BU of 6br2 by Molmil
Structure of RORgt in complex with a novel isoquinoline inverse agonist.
Descriptor: (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma
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 (3.18 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
1R1K
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Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to ponasterone A
Descriptor: 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor, L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE, ...
Authors:Billas, I.M.L, Iwema, T, Garnier, J.-M, Mitschler, A, Rochel, N, Moras, D, Structural Proteomics in Europe (SPINE)
Deposit date:2003-09-24
Release date:2003-11-18
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural adaptability in the ligand-binding pocket of the ecdysone hormone receptor.
Nature, 426, 2003
1R6G
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Crystal structure of the thyroid hormone receptor beta ligand binding domain in complex with a beta selective compound
Descriptor: 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL, Thyroid hormone receptor beta-1
Authors:Hangeland, J.J, Dejneka, T, Friends, T.J, Devasthale, P, Mellstrom, K, Sandberg, J, Grynfarb, M, Doweyko, A.M, Sack, J.S, Einspahr, H, Farnegardh, M, Husman, B, Ljunggren, J, Koehler, K, Sheppard, C, Malm, J, Ryono, D.E.
Deposit date:2003-10-15
Release date:2005-02-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Thyroid receptor ligands. Part 2: Thyromimetics with improved selectivity for the thyroid hormone receptor beta.
Bioorg.Med.Chem.Lett., 14, 2004
6C1I
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BU of 6c1i by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with T0070907
Descriptor: 2-chloro-5-nitro-N-(pyridin-4-yl)benzamide, Peroxisome proliferator-activated receptor gamma, nonanoic acid
Authors:Shang, J, Fuhrmann, J, Brust, R, Kojetin, D.J.
Deposit date:2018-01-04
Release date:2018-12-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:A structural mechanism for directing corepressor-selective inverse agonism of PPAR gamma.
Nat Commun, 9, 2018
6A5Z
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Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 and 9cRA and SRC1
Descriptor: (9cis)-retinoic acid, 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, ...
Authors:Wang, N, Liu, J.
Deposit date:2018-06-25
Release date:2018-10-10
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.95 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
5ZWF
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Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a enone with a beta methyl group via conjugate addition reaction
Descriptor: (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor
Authors:Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K.
Deposit date:2018-05-15
Release date:2018-07-18
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands
J. Med. Chem., 61, 2018
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
6C5Q
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PPARg LBD bound to SR10171
Descriptor: 2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Bruning, J.B, Frkic, R.L.
Deposit date:2018-01-16
Release date:2018-08-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.404 Å)
Cite:PPAR gamma in Complex with an Antagonist and Inverse Agonist: a Tumble and Trap Mechanism of the Activation Helix.
iScience, 5, 2018
6C5T
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PPARg LBD bound to SR11023
Descriptor: 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Bruning, J.B, Frkic, R.L, Griffin, P.R.
Deposit date:2018-01-16
Release date:2018-08-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:PPAR gamma in Complex with an Antagonist and Inverse Agonist: a Tumble and Trap Mechanism of the Activation Helix.
iScience, 5, 2018
6CBZ
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Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Estradiol and GRIP Peptide
Descriptor: ESTRADIOL, Estrogen receptor, GLYCEROL, ...
Authors:Fanning, S.W, Greene, G.L.
Deposit date:2018-02-05
Release date:2018-02-28
Last modified:2020-02-26
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer.
Mol. Pharmacol., 94, 2018
1S9P
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crystal structure of the ligand-binding domain of the estrogen-related receptor gamma in complex with diethylstilbestrol
Descriptor: DIETHYLSTILBESTROL, Estrogen-related receptor gamma
Authors:Greschik, H, Flaig, R, Renaud, J.P, Moras, D.
Deposit date:2004-02-05
Release date:2004-06-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural Basis for the Deactivation of the Estrogen-related Receptor {gamma} by Diethylstilbestrol or 4-Hydroxytamoxifen and Determinants of Selectivity.
J.Biol.Chem., 279, 2004
1SJ0
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Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D
Descriptor: (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL, Estrogen receptor
Authors:Kim, S, Wu, J.Y, Birzin, E.T, Chan, W, Pai, L.Y, Yang, Y.T, Mosley, R.T, Fitzgerald, P.M, Sharma, N, DiNinno, F, Rohrer, S.P, Schaeffer, J.M, Hammond, M.L.
Deposit date:2004-03-02
Release date:2004-04-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Estrogen Receptor Ligands. II. Discovery of Benzoxathiins as Potent, Selective Estrogen Receptor alpha Modulators.
J.Med.Chem., 47, 2004
1SKX
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Structural Disorder in the Complex of Human PXR and the Macrolide Antibiotic Rifampicin
Descriptor: Orphan nuclear receptor PXR, RIFAMPICIN
Authors:Chrencik, J.E, Xue, Y, Orans, J.O, Redinbo, M.R.
Deposit date:2004-03-05
Release date:2005-03-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural disorder in the complex of human pregnane x receptor and the macrolide antibiotic rifampicin
Mol.Endocrinol., 19, 2005
1S9Q
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crystal structure of the ligand-binding domain of the estrogen-related receptor gamma in complex with 4-hydroxytamoxifen
Descriptor: 4-HYDROXYTAMOXIFEN, CHOLIC ACID, Estrogen-related receptor gamma
Authors:Greschik, H, Flaig, R, Renaud, J.P, Moras, D.
Deposit date:2004-02-05
Release date:2004-06-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Basis for the Deactivation of the Estrogen-related Receptor {gamma} by Diethylstilbestrol or 4-Hydroxytamoxifen and Determinants of Selectivity.
J.Biol.Chem., 279, 2004
1SR7
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BU of 1sr7 by Molmil
Progesterone Receptor Hormone Binding Domain with Bound Mometasone Furoate
Descriptor: GLYCEROL, MOMETASONE FUROATE, Progesterone receptor, ...
Authors:Madauss, K.P, Deng, S.-J, Austin, R.J, Lambert, M.H, McLay, I, Pritchard, J, Short, S.A, Stewart, E.L, Uings, I.J, Williams, S.P.
Deposit date:2004-03-22
Release date:2004-06-22
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes
J.Med.Chem., 47, 2004
1PZL
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BU of 1pzl by Molmil
Crystal structure of HNF4a LBD in complex with the ligand and the coactivator SRC-1 peptide
Descriptor: Hepatocyte nuclear factor 4-alpha, MYRISTIC ACID, steroid receptor coactivator-1
Authors:Duda, K, Chi, Y.-I, Dhe-paganon, S, Shoelson, S.
Deposit date:2003-07-11
Release date:2004-06-01
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis for HNF-4alpha Activation by Ligand and Coactivator Binding
J.Biol.Chem., 279, 2004
1SQN
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Progesterone Receptor Ligand Binding Domain with bound Norethindrone
Descriptor: (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one, progesterone receptor
Authors:Williams, S.P, Madauss, K.P, Deng, J.-S, Austin, R.J.H, Lambert, M.H, McLay, I, Pritchard, J, Short, S.A, Stewart, E.L, Uings, I.J.
Deposit date:2004-03-19
Release date:2004-07-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.451 Å)
Cite:Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes
J.Med.Chem., 47, 2004

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