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PDB: 434 件
4MG7
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BU of 4mg7 by Molmil
Crystal structure of hERa-LBD (Y537S) in complex with ferutinine
分子名称: 1,2-ETHANEDIOL, Estrogen receptor, Nuclear receptor coactivator 1, ...
著者Delfosse, V, Grimaldi, M, Bourguet, W.
登録日2013-08-28
公開日2014-09-03
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural and functional profiling of environmental ligands for estrogen receptors.
Environ.Health Perspect., 122, 2014
4MGC
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BU of 4mgc by Molmil
Crystal structure of hERa-LBD (Y537S) in complex with benzophenone-2
分子名称: Estrogen receptor, GLYCEROL, Nuclear receptor coactivator 1, ...
著者Delfosse, V, Grimaldi, M, Bourguet, W.
登録日2013-08-28
公開日2014-09-03
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural and functional profiling of environmental ligands for estrogen receptors.
Environ.Health Perspect., 122, 2014
7TRB
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BU of 7trb by Molmil
CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE
分子名称: (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide, Bile acid receptor, co-activator
著者Khan, J.A, Ruzanov, M.
登録日2022-01-28
公開日2022-06-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis.
J.Med.Chem., 65, 2022
6XFV
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BU of 6xfv by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST
分子名称: 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma
著者Sack, J.S.
登録日2020-06-16
公開日2020-08-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
8F5Y
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BU of 8f5y by Molmil
Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1
分子名称: (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2
著者Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Chen, T.
登録日2022-11-15
公開日2024-02-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献A bromodomain-independent mechanism of gene regulation by the BET inhibitor JQ1: direct activation of nuclear receptor PXR.
Nucleic Acids Res., 52, 2024
6IJS
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BU of 6ijs by Molmil
Human PPARgamma ligand binding domain complexed with SB1494
分子名称: 16-mer peptide from Nuclear receptor coactivator 1, N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide, Peroxisome proliferator-activated receptor gamma
著者Jang, J.Y, Han, B.W.
登録日2018-10-11
公開日2019-10-16
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural basis for the inhibitory effects of a novel reversible covalent ligand on PPAR gamma phosphorylation.
Sci Rep, 9, 2019
5OWD
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BU of 5owd by Molmil
Vitamin D receptor complex
分子名称: (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
著者Rochel, N, Li, W.
登録日2017-08-31
公開日2018-02-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.151 Å)
主引用文献Investigation of 20S-hydroxyvitamin D3 analogs and their 1 alpha-OH derivatives as potent vitamin D receptor agonists with anti-inflammatory activities.
Sci Rep, 8, 2018
7XWR
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BU of 7xwr by Molmil
Human Estrogen Receptor beta Ligand-binding Domain in Complex with (S)-2-(2-chloro-4-hydroxyphenyl)-3-(4-hydroxyphenyl)propanenitrile
分子名称: (2~{S})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile, Estrogen receptor beta, SRC peptide
著者Furuya, N, Handa, C.
登録日2022-05-27
公開日2022-07-20
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.164 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
8FB1
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BU of 8fb1 by Molmil
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 6a ANDINDAZOLE ACID BOUND IN H12-POCKET
分子名称: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide, Nuclear receptor ROR-gamma
著者Vajdos, F.F.
登録日2022-11-29
公開日2023-03-01
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
3VN2
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BU of 3vn2 by Molmil
Crystal Structure of PPARgamma complexed with Telmisartan
分子名称: 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
著者Amano, Y.
登録日2011-12-21
公開日2012-03-07
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Structural basis for telmisartan-mediated partial activation of PPAR gamma
Hypertens Res, 35, 2012
4QM0
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BU of 4qm0 by Molmil
Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist
分子名称: DIMETHYL SULFOXIDE, N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide, Nuclear receptor ROR-gamma
著者Boenig, G, Hymowitz, S.G, Wang, W.
登録日2014-06-14
公開日2014-09-17
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.195 Å)
主引用文献Reduction in lipophilicity improved the solubility, plasma-protein binding, and permeability of tertiary sulfonamide RORc inverse agonists.
Bioorg.Med.Chem.Lett., 24, 2014
3UU7
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BU of 3uu7 by Molmil
Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-A
分子名称: 4,4'-PROPANE-2,2-DIYLDIPHENOL, Estrogen receptor, Nuclear receptor coactivator 1
著者Delfosse, V, Grimaldi, M, Bourguet, W.
登録日2011-11-28
公開日2012-08-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.196 Å)
主引用文献Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes.
Proc.Natl.Acad.Sci.USA, 109, 2012
5Q0Y
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BU of 5q0y by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q1H
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BU of 5q1h by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q10
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BU of 5q10 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q11
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BU of 5q11 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5X8S
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BU of 5x8s by Molmil
Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Ursolic acid.
分子名称: Nuclear receptor ROR-gamma, Ursolic acid
著者Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T.
登録日2017-03-03
公開日2017-06-07
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
5YP6
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BU of 5yp6 by Molmil
RORgamma (263-509) complexed with SRC2 and Compound 6
分子名称: N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, SRC2
著者Gao, M, Cai, W.
登録日2017-11-01
公開日2018-02-07
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists
ACS Med Chem Lett, 9, 2018
6Q7A
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BU of 6q7a by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole, Nuclear receptor ROR-gamma
著者Kallen, J.
登録日2018-12-13
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
5Q0M
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BU of 5q0m by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
7OXZ
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BU of 7oxz by Molmil
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
3G8I
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BU of 3g8i by Molmil
Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of type II diabetes
分子名称: (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha
著者Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puentener, K, Raab, S, Ruf, A, Schlatter, D, Gsell, B, Stihle, M, Mohr, P.
登録日2009-02-12
公開日2009-06-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes.
Bioorg.Med.Chem.Lett., 19, 2009
6SLZ
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BU of 6slz by Molmil
Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist
分子名称: (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma
著者Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L.
登録日2019-08-21
公開日2020-09-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist
To Be Published
7CXK
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BU of 7cxk by Molmil
The ligand-free structure of human PPARgamma LBD R288H mutant in the presence of the SRC-1 coactivator peptide
分子名称: 16-mer peptide from Nuclear receptor coactivator 1, MALONATE ION, Peroxisome proliferator-activated receptor gamma
著者Jang, D.M, Han, B.W.
登録日2020-09-01
公開日2021-09-01
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The ligand-free structure of human PPARgamma LBD
To Be Published
5DWL
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BU of 5dwl by Molmil
Human PPARgamma ligand binding dmain in complex with SR1664
分子名称: 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
著者Jang, J.Y.
登録日2015-09-22
公開日2016-09-21
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Human PPARgamma ligand binding dmain in complex with SR1664
To Be Published

223532

件を2024-08-07に公開中

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