7PDQ
 
 | | Crystal structure of a mutated form of RXRalpha ligand binding domain in complex with LG100268 and a coactivator fragment | | Descriptor: | 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | le Maire, A, Bourguet, W, Guee, L. | | Deposit date: | 2021-08-06 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Design and in vitro characterization of RXR variants as tools to investigate the biological role of endogenous rexinoids.
J.Mol.Endocrinol., 69, 2022
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7P4E
 | | Crystal structure of PPARgamma in complex with compound FL217 | | Descriptor: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma, SULFATE ION, ... | | Authors: | Ni, X, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-07-11 | | Release date: | 2022-07-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors.
J.Med.Chem., 64, 2021
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7OY4
 | | VDR complex of a side-chain hydroxylated derivatives of lithocholic acid | | Descriptor: | (3S,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2021-06-23 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR).
Bioorg.Chem., 115, 2021
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7OXZ
 | | VDR complex with a side-chain hydroxylated derivative of lithocholic acid | | Descriptor: | (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2021-06-23 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR).
Bioorg.Chem., 115, 2021
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7OXU
 | | VDR complex - calcitroic acid | | Descriptor: | Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor A, calcitroic acid | | Authors: | Rochel, N, Arnold, L.A. | | Deposit date: | 2021-06-23 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | VDR complex - calcitroic acid
To Be Published
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7OFK
 | | Ligand complex of RORg LBD | | Descriptor: | (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide, 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 (1.61 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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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: | 2022-02-02 | | 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: | 2022-01-26 | | 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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