8F8M
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![BU of 8f8m by Molmil](/molmil-images/mine/8f8m) | LRH-1 bound to small molecule Tet and fragment of coactivator Tif2 | Descriptor: | (1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | Authors: | Cato, M.L, Ortlund, E.A. | Deposit date: | 2022-11-22 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Isosteric improvements to liver receptor homolog-1 small molecule modulators To Be Published
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7T2X
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![BU of 7t2x by Molmil](/molmil-images/mine/7t2x) | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Wilson, T.M, Fanning, S.W. | Deposit date: | 2021-12-06 | Release date: | 2022-06-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 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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5H1E
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![BU of 5h1e by Molmil](/molmil-images/mine/5h1e) | Interaction between vitamin D receptor and coactivator peptide SRC2-3 | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Nuclear receptor coactivator 2 peptide, Vitamin D3 receptor | Authors: | Egawa, D, Itoh, T, Kato, A, Kataoka, S, Anami, Y, Yamamoto, K. | Deposit date: | 2016-10-08 | Release date: | 2017-01-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | SRC2-3 binds to vitamin D receptor with high sensitivity and strong affinity Bioorg. Med. Chem., 25, 2017
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7VUE
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![BU of 7vue by Molmil](/molmil-images/mine/7vue) | Structural insight of the molecular mechanism of cilofexor bound to FXR | Descriptor: | 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid, Bile acid receptor, Peptide from Nuclear receptor coactivator 2 | Authors: | Jiang, L, Chen, Y.C. | Deposit date: | 2021-11-02 | Release date: | 2022-03-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Structural insight into the molecular mechanism of cilofexor binding to the farnesoid X receptor. Biochem.Biophys.Res.Commun., 595, 2022
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5TM2
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![BU of 5tm2 by Molmil](/molmil-images/mine/5tm2) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-chloro-4-hydroxyphenyl)thiophene 1-oxide | Descriptor: | 2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-12 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.603 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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6U25
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![BU of 6u25 by Molmil](/molmil-images/mine/6u25) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | Descriptor: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(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]cyclohexane-1-carboxylic acid | Authors: | Sack, J. | Deposit date: | 2019-08-19 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem., 62, 2019
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5I4V
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![BU of 5i4v by Molmil](/molmil-images/mine/5i4v) | Discovery of novel, orally efficacious Liver X Receptor (LXR) beta agonists | Descriptor: | Oxysterols receptor LXR-beta,Nuclear receptor coactivator 2, Retinoic acid receptor RXR-beta,Nuclear receptor coactivator 2, {2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol | Authors: | Chen, G, McKeever, B.M. | Deposit date: | 2016-02-12 | Release date: | 2016-06-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of a Novel, Orally Efficacious Liver X Receptor (LXR) beta Agonist. J.Med.Chem., 59, 2016
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4QE8
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![BU of 4qe8 by Molmil](/molmil-images/mine/4qe8) | FXR with DM175 and NCoA-2 peptide | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid, ... | Authors: | Kudlinzki, D, Merk, D, Linhard, V.L, Saxena, K, Sreeramulu, S, Nilsson, E, Dekker, N, Wissler, L, Bamberg, K, Schubert-Zsilavecz, M, Schwalbe, H. | Deposit date: | 2014-05-15 | Release date: | 2015-08-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | FXR with DM175 and NCoA-2 peptide To be Published
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5YXJ
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![BU of 5yxj by Molmil](/molmil-images/mine/5yxj) | FXR ligand binding domain | Descriptor: | 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate, Bile acid receptor, Peptide from Nuclear receptor coactivator 2 | Authors: | Yi, L, Yong, L. | Deposit date: | 2017-12-05 | Release date: | 2019-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | A ligand of drug binding to FXR To Be Published
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5IZ0
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![BU of 5iz0 by Molmil](/molmil-images/mine/5iz0) | RORgamma in complex with agonist BIO592 and Coactivator EBI96 | Descriptor: | CHLORIDE ION, GLU-PHE-PRO-TYR-LEU-LEU-SER-LEU-LEU-GLY-GLU-VAL-SER-PRO-GLN, N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide, ... | Authors: | Marcotte, D.J. | Deposit date: | 2016-03-24 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.635 Å) | Cite: | Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand. Bmc Struct.Biol., 16, 2016
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8PZ8
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![BU of 8pz8 by Molmil](/molmil-images/mine/8pz8) | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 54 | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2023-07-27 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor. Eur.J.Med.Chem., 271, 2024
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7KQJ
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![BU of 7kqj by Molmil](/molmil-images/mine/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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2G44
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![BU of 2g44 by Molmil](/molmil-images/mine/2g44) | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | Descriptor: | 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. | Deposit date: | 2006-02-21 | Release date: | 2007-01-09 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery and characterization of novel estrogen
receptor agonist ligands and development of biochips for
nuclear receptor drug discovery Thesis, 2006
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5W4V
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![BU of 5w4v by Molmil](/molmil-images/mine/5w4v) | Structure of RORgt bound to a tertiary alcohol | Descriptor: | (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol, Nuclear receptor ROR-gamma | Authors: | Spurlino, J, Hars, U. | Deposit date: | 2017-06-13 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | 6-Substituted quinolines as ROR gamma t inverse agonists. Bioorg. Med. Chem. Lett., 27, 2017
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5YP5
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![BU of 5yp5 by Molmil](/molmil-images/mine/5yp5) | Crystal structure of RORgamma complexed with SRC2 and compound 5d | Descriptor: | 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide, Nuclear receptor ROR-gamma, SRC2-2 peptide | Authors: | Gao, M, Cai, W, Chunwa, C. | Deposit date: | 2017-11-01 | Release date: | 2018-04-04 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists ACS Med Chem Lett, 9, 2018
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5TN8
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![BU of 5tn8 by Molmil](/molmil-images/mine/5tn8) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate | Descriptor: | 3-[(Z)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Minutolo, F, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-13 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.652 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5K3N
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![BU of 5k3n by Molmil](/molmil-images/mine/5k3n) | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 | Descriptor: | (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one, Nuclear receptor ROR-gamma | Authors: | Huang, P, Rastinejad, F, Lu, J. | Deposit date: | 2016-05-19 | Release date: | 2017-05-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.666 Å) | Cite: | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 To be published
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7WML
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![BU of 7wml by Molmil](/molmil-images/mine/7wml) | A novel chemical derivative(85) of THRB agonist | Descriptor: | 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2022-01-15 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J.Med.Chem., 65, 2022
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6KNW
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![BU of 6knw by Molmil](/molmil-images/mine/6knw) | THRb mutation with a novel agonist | Descriptor: | 2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid, Nuclear receptor coactivator 2, Thyroid hormone receptor beta | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2019-08-07 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Revealing a Mutant-Induced Receptor Allosteric Mechanism for the Thyroid Hormone Resistance. Iscience, 20, 2019
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5EIT
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![BU of 5eit by Molmil](/molmil-images/mine/5eit) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol | Descriptor: | 2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-10-30 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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4PPP
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![BU of 4ppp by Molmil](/molmil-images/mine/4ppp) | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Fluoro-Resveratrol | Descriptor: | 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Parent, A.A, Hughes, T.S, Pollock, J.A, Gjyshi, O, Cavett, V, Nowak, J, Garcia-Ordonez, R.D, Houtman, R, Griffin, P.R, Kojetin, D.J, Katzenellenbogen, J.A, Conkright, M.D, Nettles, K.W. | Deposit date: | 2014-02-27 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.686 Å) | Cite: | Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network. Elife, 3, 2014
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6B30
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![BU of 6b30 by Molmil](/molmil-images/mine/6b30) | Structure of RORgt in complex with a novel inverse agonist 1 | Descriptor: | N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide, Nuclear receptor ROR-gamma | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2017-09-20 | Release date: | 2018-01-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of orally efficacious ROR gamma t inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds. Bioorg. Med. Chem., 26, 2018
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7D42
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![BU of 7d42 by Molmil](/molmil-images/mine/7d42) | |
6KNU
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![BU of 6knu by Molmil](/molmil-images/mine/6knu) | THRb mutation with a novel agonist | Descriptor: | 2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid, Nuclear receptor coactivator 2, Thyroid hormone receptor beta | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2019-08-07 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Revealing a Mutant-Induced Receptor Allosteric Mechanism for the Thyroid Hormone Resistance. Iscience, 20, 2019
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5KRJ
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![BU of 5krj by Molmil](/molmil-images/mine/5krj) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an a-naphthyl Substituted OBHS derivative | Descriptor: | Estrogen receptor, NCOA2, naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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