7JTM
 
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST | | Descriptor: | Nuclear receptor ROR-gamma, trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | | Authors: | Sack, J.S. | | Deposit date: | 2020-08-18 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Tricyclic sulfones as potent, selective and efficacious ROR gamma t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization.
Bioorg.Med.Chem.Lett., 30, 2020
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7KCO
 | | ROR gamma in complex with SCR2 and compound 3 | | Descriptor: | 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | | Authors: | Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K. | | Deposit date: | 2020-10-06 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
J.Med.Chem., 64, 2021
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7LUK
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH AN AZATRICYCLIC RORGT INVERSE AGONIST | | Descriptor: | (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide, Nuclear receptor ROR-gamma | | Authors: | Sack, J.S. | | Deposit date: | 2021-02-22 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.087 Å) | | Cite: | Azatricyclic Inverse Agonists of ROR gamma t That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis.
Acs Med.Chem.Lett., 12, 2021
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2QGW
 | | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with a Chloro-Indazole Compound | | Descriptor: | 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nettles, K.W, Bruning, J.B, Nowak, J, Sharma, S.K, Hahm, J.B, Shi, Y, Kulp, K, Hochberg, R.B, Zhou, H, Katzenellenbogen, J.A, Katzenellenbogen, B.S, Kim, Y, Joachmiak, A, Greene, G.L. | | Deposit date: | 2007-06-29 | | Release date: | 2008-03-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Nat.Chem.Biol., 4, 2008
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2QW4
 | | Human NR4A1 ligand-binding domain | | Descriptor: | Orphan nuclear receptor NR4A1 | | Authors: | Min, J.R, Schuetz, A, Loppnau, P, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-08-09 | | Release date: | 2007-08-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of Human Nr4A1 Ligand-Binding Domain
To be Published
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2QR9
 | | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic Derivative Compound | | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate | | Authors: | Nettles, K.W, Bruning, J.B. | | Deposit date: | 2007-07-27 | | Release date: | 2008-03-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Nat.Chem.Biol., 4, 2008
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2QZO
 | | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with WAY-169916 | | Descriptor: | 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Bruning, J.B, Gil, G, Nowak, J, Katzenellenbogen, J, Nettles, K.W. | | Deposit date: | 2007-08-16 | | Release date: | 2008-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Coupling of receptor conformation and ligand orientation determine graded activity.
Nat.Chem.Biol., 6, 2010
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2QTU
 | | Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | | Descriptor: | (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol, Estrogen receptor beta | | Authors: | Richardson, T.I, Dodge, J.A, Wang, Y, Durbin, J.D, Krishnan, V, Norman, B.H. | | Deposit date: | 2007-08-02 | | Release date: | 2007-10-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies.
Bioorg.Med.Chem.Lett., 17, 2007
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2QMV
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6NWS
 | | RORgamma Ligand Binding Domain | | Descriptor: | 2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide, Nuclear receptor ROR-gamma | | Authors: | Strutzenberg, T.S, Park, H.J, Griffin, P.R. | | Deposit date: | 2019-02-07 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Elife, 8, 2019
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1ILG
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2R6W
 | | Estrogen receptor alpha ligand-binding domain complexed to a SERM | | Descriptor: | Estrogen receptor, [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone | | Authors: | Wang, Y. | | Deposit date: | 2007-09-06 | | Release date: | 2008-04-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Prediction of the tissue-specificity of selective estrogen receptor modulators by using a single biochemical method.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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1IE9
 | | Crystal Structure Of The Nuclear Receptor For Vitamin D Ligand Binding Domain Bound to MC1288 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, VITAMIN D3 RECEPTOR | | Authors: | Tocchini-Valentini, G, Rochel, N, Wurtz, J.M, Mitschler, A, Moras, D. | | Deposit date: | 2001-04-09 | | Release date: | 2001-05-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structures of the vitamin D receptor complexed to superagonist 20-epi ligands.
Proc.Natl.Acad.Sci.USA, 98, 2001
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6NWU
 | | RORgamma Ligand Binding Domain | | Descriptor: | 6-[(3,5-dichloropyridin-4-yl)methoxy]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indole, Nuclear receptor ROR-gamma | | Authors: | Strutzenberg, T.S, Park, H, Griffin, P.R. | | Deposit date: | 2019-02-07 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Elife, 8, 2019
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6NWT
 | | RORgamma Ligand Binding Domain | | Descriptor: | 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol, Nuclear receptor ROR-gamma | | Authors: | Strutzenberg, T.S, Park, H, Griffin, P.R. | | Deposit date: | 2019-02-07 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Elife, 8, 2019
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1IE8
 | | Crystal Structure Of The Nuclear Receptor For Vitamin D Ligand Binding Domain Bound to KH1060 | | Descriptor: | 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, VITAMIN D3 RECEPTOR | | Authors: | Tocchini-Valentini, G, Rochel, N, Wurtz, J.M, Mitschler, A, Moras, D. | | Deposit date: | 2001-04-09 | | Release date: | 2001-05-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Crystal structures of the vitamin D receptor complexed to superagonist 20-epi ligands.
Proc.Natl.Acad.Sci.USA, 98, 2001
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2R6Y
 | | Estrogen receptor alpha ligand-binding domain in complex with a SERM | | Descriptor: | Estrogen receptor, [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone | | Authors: | Wang, Y. | | Deposit date: | 2007-09-06 | | Release date: | 2008-04-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Prediction of the tissue-specificity of selective estrogen receptor modulators by using a single biochemical method.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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6O98
 | | Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor | | Descriptor: | 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma | | Authors: | Sack, J.S. | | Deposit date: | 2019-03-13 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
ACS Med Chem Lett, 10, 2019
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1GWR
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1GWX
 | | MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS | | Descriptor: | 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROPIONIC ACID, 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: | 1999-03-17 | | Release date: | 2000-03-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.
Mol.Cell, 3, 1999
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2REW
 | | Crystal Structure of PPARalpha ligand binding domain with BMS-631707 | | Descriptor: | (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, Peroxisome proliferator-activated receptor alpha | | Authors: | Muckelbauer, J. | | Deposit date: | 2007-09-27 | | Release date: | 2007-11-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators
To be Published
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1H9U
 | | The structure of the human retinoid-X-receptor beta ligand binding domain in complex with the specific synthetic agonist LG100268 | | Descriptor: | 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID, CHLORIDE ION, NICKEL (II) ION, ... | | Authors: | Schwabe, J.W.R, Love, J.D, Gooch, J.T. | | Deposit date: | 2001-03-21 | | Release date: | 2002-04-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The Structural Basis for the Specificity of Retinoid-X Receptor-Selective Agonists: New Insights Into the Role of Helix H12
J.Biol.Chem., 277, 2002
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6ONJ
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6OQX
 | | Human Liver Receptor Homolog-1 bound to the agonist 5N and a fragment of the Tif2 coregulator | | Descriptor: | (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Mays, S.G, Ortlund, E.A. | | Deposit date: | 2019-04-29 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
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6OR1
 | | Human LRH-1 bound to the agonist 2N and a fragment of the Tif2 coregulator | | Descriptor: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Mays, S.G, Ortlund, E.A. | | Deposit date: | 2019-04-29 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
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