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7WMO
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A novel chemical derivative(92) of THRB agonist
分子名称: 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2
著者Yao, B.Q, Li, Y.
登録日2022-01-15
公開日2022-05-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
7WML
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A novel chemical derivative(85) of THRB agonist
分子名称: 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
著者Yao, B.Q, Li, Y.
登録日2022-01-15
公開日2022-05-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
7WMH
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A novel chemical derivative(56) of THRB agonist
分子名称: 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2
著者Yao, B.Q, Li, Y.
登録日2022-01-14
公開日2022-05-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
7WMG
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A novel chemical derivative(52) of THRB agonist
分子名称: 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2
著者Yao, B.Q, Li, Y.
登録日2022-01-14
公開日2022-05-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.93 Å)
主引用文献Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
7WMN
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A novel chemical derivative(89) of THRB agonist
分子名称: 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2
著者Yao, B.Q, Li, Y.
登録日2022-01-15
公開日2022-05-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
7WMJ
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A novel chemical derivative(71) of THRB agonist
分子名称: 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2
著者Yao, B.Q, Li, Y.
登録日2022-01-14
公開日2022-05-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
7WLX
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A novel chemical derivative(53) of THRB agonist
分子名称: 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2
著者Yao, B.Q, Li, Y.
登録日2022-01-14
公開日2022-05-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
7WGO
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BU of 7wgo by Molmil
X-ray structure of human PPAR gamma ligand binding domain-bezafibrate co-rystals obtained by co-crystallization
分子名称: 15-meric peptide from Nuclear receptor coactivator 1, 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID, Isoform 1 of Peroxisome proliferator-activated receptor gamma
著者Kamata, S, Honda, A, Akahane, M, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
登録日2021-12-28
公開日2022-05-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Functional and Structural Insights into Human PPAR alpha / delta / gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate.
Int J Mol Sci, 23, 2022
7WGP
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BU of 7wgp by Molmil
X-ray structure of human PPAR gamma ligand binding domain-fenofibric acid co-crystals obtained by co-crystallization
分子名称: 15-meric peptide from Nuclear receptor coactivator 1, 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Isoform 1 of Peroxisome proliferator-activated receptor gamma
著者Kamata, S, Honda, A, Akahane, M, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
登録日2021-12-28
公開日2022-05-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Functional and Structural Insights into Human PPAR alpha / delta / gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate.
Int J Mol Sci, 23, 2022
7WGQ
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BU of 7wgq by Molmil
X-ray structure of human PPAR gamma ligand binding domain-pemafibrate co-crystals obtained by co-crystallization
分子名称: (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid, 15-meric peptide from Nuclear receptor coactivator 1, Isoform 1 of Peroxisome proliferator-activated receptor gamma
著者Kamata, S, Honda, A, Akahane, M, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
登録日2021-12-28
公開日2022-05-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Functional and Structural Insights into Human PPAR alpha / delta / gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate.
Int J Mol Sci, 23, 2022
7WGN
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BU of 7wgn by Molmil
X-ray structure of human PPAR delta ligand binding domain-pemafibrate co-crystals obtained by co-crystallization
分子名称: (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid, Peroxisome proliferator-activated receptor delta, octyl beta-D-glucopyranoside
著者Kamata, S, Honda, A, Akahane, M, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
登録日2021-12-28
公開日2022-05-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.813 Å)
主引用文献Functional and Structural Insights into Human PPAR alpha / delta / gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate.
Int J Mol Sci, 23, 2022
7WGL
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BU of 7wgl by Molmil
X-ray structure of human PPAR delta ligand binding domain-bezafibrate co-crystals obtained by co-crystallization
分子名称: 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID, Peroxisome proliferator-activated receptor delta, octyl beta-D-glucopyranoside
著者Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
登録日2021-12-28
公開日2022-05-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.091 Å)
主引用文献Functional and Structural Insights into Human PPAR alpha / delta / gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate.
Int J Mol Sci, 23, 2022
7WOX
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BU of 7wox by Molmil
PPARgamma antagonist (MMT-160)- PPARgamma LBD complex
分子名称: N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide, Peroxisome proliferator-activated receptor gamma
著者Yoshizawa, M, Aoyama, T, Itoh, T, Miyachi, H.
登録日2022-01-22
公開日2022-04-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Arylalkynyl amide-type peroxisome proliferator-activated receptor gamma (PPAR gamma )-selective antagonists covalently bind to the PPAR gamma ligand binding domain with a unique binding mode.
Bioorg.Med.Chem.Lett., 64, 2022
5AZT
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BU of 5azt by Molmil
Ternary complex of hPPARalpha ligand binding domain, 17-oxoDHA and a SRC1 peptide
分子名称: (4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid, 15-meric peptide from Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha
著者Egawa, D, Itoh, T, Yamamoto, K.
登録日2015-10-23
公開日2016-07-06
最終更新日2020-02-26
実験手法X-RAY DIFFRACTION (3.45 Å)
主引用文献17-OxoDHA Is a PPAR alpha/gamma Dual Covalent Modifier and Agonist
Acs Chem.Biol., 2016
5APH
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BU of 5aph by Molmil
Ligand complex of RORg LBD
分子名称: DIMETHYL SULFOXIDE, N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE, NUCLEAR RECEPTOR COACTIVATOR 2, ...
著者Xue, Y, Aagaard, A, Narjes, F.
登録日2015-09-16
公開日2015-11-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
ChemMedChem, 11, 2016
7YMK
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BU of 7ymk by Molmil
Estrogen Receptor Alpha Ligand Binding Domain C381S C417S Y537S Mutant in Complex with an Covalent Selective Estrogen Receptor Degrader 29c and GRIP Peptide
分子名称: DI(HYDROXYETHYL)ETHER, Estrogen receptor, Grip peptide, ...
著者Min, J, Hu, H.B, Yang, Y, Dong, C.E, Zhou, H.B, Chen, C.-C, Guo, R.-T.
登録日2022-07-28
公開日2023-05-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of novel covalent selective estrogen receptor degraders against endocrine-resistant breast cancer.
Acta Pharm Sin B, 13, 2023
5C4S
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BU of 5c4s by Molmil
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
分子名称: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, GLYCEROL, Nuclear receptor ROR-gamma
著者Parthasarathy, G, Soisson, S.
登録日2015-06-18
公開日2015-12-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Identification of an allosteric binding site for ROR gamma t inhibition.
Nat Commun, 6, 2015
7W3Q
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BU of 7w3q by Molmil
Crystal structure of RORgamma in complex with natural inverse agonist
分子名称: (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2
著者Tian, S.Y, Li, Y.
登録日2021-11-25
公開日2022-12-07
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of RORgamma in complex with natural inverse agonist
To Be Published
7W3P
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BU of 7w3p by Molmil
Crystal structure of RORgamma in complex with natural inverse agonist
分子名称: (3S,5R,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-3,12-diol, Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2
著者Tian, S.Y, Li, Y.
登録日2021-11-25
公開日2022-12-07
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Crystal structure of RORgamma in complex with natural inverse agonist
To Be Published
5C4O
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BU of 5c4o by Molmil
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
分子名称: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma, ...
著者Parthasarathy, G, Soisson, S.
登録日2015-06-18
公開日2015-12-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Identification of an allosteric binding site for ROR gamma t inhibition.
Nat Commun, 6, 2015
5C4T
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BU of 5c4t by Molmil
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
分子名称: (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid, GLYCEROL, Nuclear receptor ROR-gamma, ...
著者Parthasarathy, G, Soisson, S.
登録日2015-06-18
公開日2015-12-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Identification of an allosteric binding site for ROR gamma t inhibition.
Nat Commun, 6, 2015
5APJ
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BU of 5apj by Molmil
Ligand complex of RORg LBD
分子名称: 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE, NUCLEAR RECEPTOR COACTIVATOR 2, NUCLEAR RECEPTOR ROR-GAMMA, ...
著者Xue, Y, Aagaard, A, Narjes, F.
登録日2015-09-16
公開日2015-11-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
ChemMedChem, 11, 2016
7XVZ
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BU of 7xvz by Molmil
Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R)-3-(2-chloro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile
分子名称: (2~{R})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile, Estrogen receptor beta, SRC peptide
著者Furuya, N, Handa, C.
登録日2022-05-25
公開日2022-07-20
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives.
J.Steroid Biochem.Mol.Biol., 222, 2022
5B41
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BU of 5b41 by Molmil
Crystal structure of VDR-LBD complexed with 2-methylidene-19-nor-1a,25-dihydroxyvitamin D3
分子名称: (1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor
著者Anami, Y, Itoh, T, Yamamoto, K.
登録日2016-03-23
公開日2016-12-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Apo- and Antagonist-Binding Structures of Vitamin D Receptor Ligand-Binding Domain Revealed by Hybrid Approach Combining Small-Angle X-ray Scattering and Molecular Dynamics
J.Med.Chem., 59, 2016
5C4U
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BU of 5c4u by Molmil
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
分子名称: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid, GLYCEROL, Nuclear receptor ROR-gamma
著者Parthasarathy, G, Soisson, S.
登録日2015-06-18
公開日2015-12-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Identification of an allosteric binding site for ROR gamma t inhibition.
Nat Commun, 6, 2015

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