7RIO
 
 | | human PXR LBD bound to GSK003 | | 分子名称: | 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 | | 著者 | Williams, S.P, Wisely, G.B, Ward, P. | | 登録日 | 2021-07-20 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | 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
 | | human PXR LBD bound to GSK002 | | 分子名称: | 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 | | 著者 | Williams, S.P, Wisely, G.B, Ward, P. | | 登録日 | 2021-07-20 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | 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
 | | Crystal structure of PPARgamma in complex with compound FL217 | | 分子名称: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma, SULFATE ION, ... | | 著者 | Ni, X, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-07-11 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 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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7OY4
 | | VDR complex of a side-chain hydroxylated derivatives of lithocholic acid | | 分子名称: | (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 | | 著者 | Rochel, N. | | 登録日 | 2021-06-23 | | 公開日 | 2021-09-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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 | | 分子名称: | (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 | | 著者 | Rochel, N. | | 登録日 | 2021-06-23 | | 公開日 | 2021-09-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 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 | | 分子名称: | Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor A, calcitroic acid | | 著者 | Rochel, N, Arnold, L.A. | | 登録日 | 2021-06-23 | | 公開日 | 2022-07-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | VDR complex - calcitroic acid
To Be Published
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7R62
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative | | 分子名称: | 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide, Estrogen receptor | | 著者 | 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. | | 登録日 | 2021-06-22 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative
To Be Published
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7N9O
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15) | | 分子名称: | 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide, Estrogen receptor | | 著者 | 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. | | 登録日 | 2021-06-18 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Williams, S.P, Wisely, G.B, Ramanjulu, J.M. | | 登録日 | 2021-05-28 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | 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 | | 分子名称: | (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 | | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | | 登録日 | 2021-05-10 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | 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
 | | Ligand complex of RORg LBD | | 分子名称: | (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, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2021-05-05 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | 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 | | 分子名称: | (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, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2021-05-05 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.953 Å) | | 主引用文献 | 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
 | | Crystal structure of hPPARgamma ligand binding domain complexed with rosiglitazone-based fluorescence probe | | 分子名称: | (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 | | 著者 | Yoshikawa, C, Ishida, H, Ohashi, N, Itoh, T. | | 登録日 | 2021-03-23 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Synthesis of a Coumarin-Based PPAR gamma Fluorescence Probe for Competitive Binding Assay.
Int J Mol Sci, 22, 2021
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7NPC
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156 | | 分子名称: | 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 | | 著者 | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | 登録日 | 2021-02-26 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | 登録日 | 2021-02-26 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | 登録日 | 2021-02-26 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | 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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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 | | 分子名称: | (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 | | 著者 | Sack, J.S. | | 登録日 | 2021-02-22 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.087 Å) | | 主引用文献 | 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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7E5F
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH TIPP703 OBTAINED BY SOAKING | | 分子名称: | (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid, Peroxisome proliferator-activated receptor alpha | | 著者 | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | 登録日 | 2021-02-18 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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7E5G
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH YN4pai OBTAINED BY SOAKING | | 分子名称: | (2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | 著者 | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | 登録日 | 2021-02-18 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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7E5I
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH APHM6 OBTAINED BY SOAKING | | 分子名称: | (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | 著者 | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | 登録日 | 2021-02-18 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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7E5H
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH APHM6 OBTAINED BY COCRYSTALLIZATION | | 分子名称: | (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | 著者 | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | 登録日 | 2021-02-18 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 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 | | 分子名称: | 2,4-di~{tert}-butylphenol, FORMIC ACID, Nuclear receptor coactivator 2, ... | | 著者 | Carivenc, C, Bourguet, W. | | 登録日 | 2021-02-17 | | 公開日 | 2022-03-02 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | 2,4-Di-tert-butylphenol Induces Adipogenesis in Human Mesenchymal Stem Cells by Activating Retinoid X Receptors.
Endocrinology, 164, 2023
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7LOT
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7E3M
 | | RORgamma LBD complexed with Panaxatriol and SRC2.2 | | 分子名称: | (3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN, Nuclear receptor ROR-gamma | | 著者 | Liu, Z.H, Huang, J, Lu, W.Q, Tang, Y, Wu, Z.R. | | 登録日 | 2021-02-09 | | 公開日 | 2022-03-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure of human RORgammat LBD with SRC2.2 at 2.80 Angstroms resolution
To Be Published
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