7RRY
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![BU of 7rry by Molmil](/molmil-images/mine/7rry) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-20 | Descriptor: | (1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, CHLORIDE ION, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7RRX
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![BU of 7rrx by Molmil](/molmil-images/mine/7rrx) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19 | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, CHLORIDE ION, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7PDT
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![BU of 7pdt by Molmil](/molmil-images/mine/7pdt) | Crystal structure of a mutated form of RXRalpha ligand binding domain in complex with BMS649 and a coactivator fragment | Descriptor: | 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | le Maire, A, Bourguet, W, Guee, L. | Deposit date: | 2021-08-07 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.3 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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7PDQ
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![BU of 7pdq by Molmil](/molmil-images/mine/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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7RNM
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![BU of 7rnm by Molmil](/molmil-images/mine/7rnm) | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 2-(2-Chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)isoindolin-5-ol and GRIP Peptide | Descriptor: | 2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W. | Deposit date: | 2021-07-29 | Release date: | 2022-08-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Determinants of the Binding and Activation of Estrogen Receptor alpha by Phenolic Thieno[2,3-d]pyrimidines Helv.Chim.Acta, 106, 2023
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7RLE
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![BU of 7rle by Molmil](/molmil-images/mine/7rle) | |
7RKE
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![BU of 7rke by Molmil](/molmil-images/mine/7rke) | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide | Descriptor: | 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W. | Deposit date: | 2021-07-22 | Release date: | 2022-06-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core. Acs Med.Chem.Lett., 13, 2022
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7RIV
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![BU of 7riv by Molmil](/molmil-images/mine/7riv) | human PXR LBD bound to GSK001 | Descriptor: | Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 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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7RIU
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![BU of 7riu by Molmil](/molmil-images/mine/7riu) | human PXR LBD bound to GSK002 | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 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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7RIO
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![BU of 7rio by Molmil](/molmil-images/mine/7rio) | human PXR LBD bound to GSK003 | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | Deposit date: | 2021-07-20 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.48 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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7P4E
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![BU of 7p4e by Molmil](/molmil-images/mine/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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7F80
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![BU of 7f80 by Molmil](/molmil-images/mine/7f80) | |
7OY4
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![BU of 7oy4 by Molmil](/molmil-images/mine/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
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![BU of 7oxz by Molmil](/molmil-images/mine/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
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![BU of 7oxu by Molmil](/molmil-images/mine/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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7R62
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![BU of 7r62 by Molmil](/molmil-images/mine/7r62) | Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative | Descriptor: | 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide, Estrogen receptor | Authors: | Diennet, M, El Ezzy, M, Thiombane, K, Cotnoir-White, D, Poupart, J, Gao, Z, Mendoza Sanchez, R, Marinier, A, Gleason, J, Greene, G.L, Mader, S.C, Fanning, S.W. | Deposit date: | 2021-06-22 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative To Be Published
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7N9O
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![BU of 7n9o by Molmil](/molmil-images/mine/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
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![BU of 7n2a by Molmil](/molmil-images/mine/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
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![BU of 7msa by Molmil](/molmil-images/mine/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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7OFK
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![BU of 7ofk by Molmil](/molmil-images/mine/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
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![BU of 7ofi by Molmil](/molmil-images/mine/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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7EFQ
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![BU of 7efq by Molmil](/molmil-images/mine/7efq) | Crystal structure of hPPARgamma ligand binding domain complexed with rosiglitazone-based fluorescence probe | Descriptor: | (5S)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma | Authors: | Yoshikawa, C, Ishida, H, Ohashi, N, Itoh, T. | Deposit date: | 2021-03-23 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis of a Coumarin-Based PPAR gamma Fluorescence Probe for Competitive Binding Assay. Int J Mol Sci, 22, 2021
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7NPC
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![BU of 7npc by Molmil](/molmil-images/mine/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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7NP5
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![BU of 7np5 by Molmil](/molmil-images/mine/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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7NP6
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![BU of 7np6 by Molmil](/molmil-images/mine/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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