7OFI
 
 | | Ligand complex of RORg LBD | | Descriptor: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2021-05-05 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2.
J.Med.Chem., 64, 2021
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7NPC
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-26 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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7NP6
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-26 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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7NP5
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-26 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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7NKE
 | | Crystal structure of human RXRalpha ligand binding domain in complex with 2,4-di-tert-butylphenol and a coactivator fragment | | Descriptor: | 2,4-di~{tert}-butylphenol, FORMIC ACID, Nuclear receptor coactivator 2, ... | | Authors: | Carivenc, C, Bourguet, W. | | Deposit date: | 2021-02-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 2,4-Di-tert-butylphenol Induces Adipogenesis in Human Mesenchymal Stem Cells by Activating Retinoid X Receptors.
Endocrinology, 164, 2023
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7NFB
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7NEL
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7NEC
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-03 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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7NDO
 | | ER-PRS*(-) (L536S, L372R) in complex with raloxifene | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Estrogen receptor, ... | | Authors: | Kriegel, M, Muller, Y.A. | | Deposit date: | 2021-02-02 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A PROSS-designed extensively mutated estrogen receptor alpha variant displays enhanced thermal stability while retaining native allosteric regulation and structure.
Sci Rep, 11, 2021
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7N9O
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15) | | Descriptor: | 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide, Estrogen receptor | | Authors: | Diennet, M, El Ezzy, M, Thiombane, K, Cotnoir-White, D, Poupart, J, Gao, Z, Mendoza, S.R, Marinier, A, Gleason, J, Mader, S.C, Fanning, S.W. | | Deposit date: | 2021-06-18 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15)
To Be Published
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7N2A
 | | human PXR LBD bound to compound 2 | | Descriptor: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | | Authors: | Williams, S.P, Wisely, G.B, Ramanjulu, J.M. | | Deposit date: | 2021-05-28 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
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7MSA
 | | GDC-9545 in complex with estrogen receptor alpha | | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | | Deposit date: | 2021-05-10 | | Release date: | 2021-06-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
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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7LOT
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7KXF
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7KXE
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7KXD
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7KW7
 | | Atomic cryoEM structure of Hsp90-Hsp70-Hop-GR | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Glucocorticoid receptor, Heat shock 70 kDa protein 1A, ... | | Authors: | Wang, R.Y, Noddings, C.M, Kirschke, E, Myasnikov, A, Johnson, J.L, Agard, D.A. | | Deposit date: | 2020-11-30 | | Release date: | 2021-12-08 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.57 Å) | | Cite: | Structure of Hsp90-Hsp70-Hop-GR reveals the Hsp90 client-loading mechanism.
Nature, 601, 2022
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7KRJ
 | | The GR-Maturation Complex: Glucocorticoid Receptor in complex with Hsp90 and co-chaperone p23 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DEXAMETHASONE, Glucocorticoid receptor, ... | | Authors: | Noddings, C.M, Wang, Y.-R, Agard, D.A. | | Deposit date: | 2020-11-20 | | Release date: | 2022-01-12 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.56 Å) | | Cite: | Structure of Hsp90-p23-GR reveals the Hsp90 client-remodelling mechanism.
Nature, 601, 2021
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7KQJ
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST | | Descriptor: | N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide, Nuclear receptor ROR-gamma | | Authors: | Sack, J.S. | | Deposit date: | 2020-11-16 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.645 Å) | | Cite: | Tricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313.
J.Med.Chem., 64, 2021
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7KHT
 | | The acyl chains of phosphoinositide PIP3 alter the structure and function of nuclear receptor Steroidogenic Factor-1 (SF-1) | | Descriptor: | (2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha peptide, Steroidogenic factor 1 | | Authors: | Blind, R.D. | | Deposit date: | 2020-10-22 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.504 Å) | | Cite: | The acyl chains of phosphoinositide PIP3 alter the structure and function of nuclear receptor steroidogenic factor-1.
J.Lipid Res., 62, 2021
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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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7KBS
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7JYM
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC SULFONE INVERSE AGONIST | | Descriptor: | (3R,5S)-3-fluoro-5-[(3aR,9bR)-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]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | | Authors: | Sack, J. | | Deposit date: | 2020-08-31 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.051 Å) | | Cite: | Novel Tricyclic Pyroglutamide Derivatives as Potent ROR gamma t Inverse Agonists Identified using a Virtual Screening Approach.
Acs Med.Chem.Lett., 11, 2020
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7JYE
 | | Human Liver Receptor Homolog-1 in Complex with 9ChoP and a Fragment of Tif2 | | Descriptor: | 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | D'Agostino, E.H, Mays, S.G, Ortlund, E.A. | | Deposit date: | 2020-08-30 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.551 Å) | | Cite: | Tapping into a phospholipid-LRH-1 axis yields a powerful anti-inflammatory agent with in vivo activity against colitis
To Be Published
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