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3FUG
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Crystal Structure of the Retinoid X Receptor Ligand Binding Domain Bound to the Synthetic Agonist 3-[4-Hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-phenyl]acrylic Acid
Descriptor: (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha
Authors:Bourguet, W.
Deposit date:2009-01-14
Release date:2009-05-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Modulating retinoid X receptor with a series of (E)-3-[4-hydroxy-3-(3-alkoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acrylic acids and their 4-alkoxy isomers.
J.Med.Chem., 52, 2009
8DK4
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Peroxisome proliferator-activated receptor gamma in complex with VSP-51-2
Descriptor: 5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid, Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha
Authors:Ma, L, Zhou, X.E, Suino-Powell, K, Hou, N, Zhou, Z, Luo, J, Xu, H.E, Yi, W.
Deposit date:2022-07-02
Release date:2023-07-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of VSP-51-2 as the Novel and Safe PPAR gamma Modulator: Structure-Based Design, Biological Validation and Crystal Analysis
To Be Published
3HVL
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Tethered PXR-LBD/SRC-1p complexed with SR-12813
Descriptor: Pregnane X receptor, Linker, Steroid receptor coactivator 1, ...
Authors:Lesburg, C.A, Wang, W, Prosise, W.W, Chen, J, Taremi, S.S, Le, H.V, Madison, V, Cui, X, Thomas, A, Cheng, K.C.
Deposit date:2009-06-16
Release date:2009-08-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability
Protein Eng.Des.Sel., 21, 2008
5WR0
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Huisgen cycloaddition for PPARg-LBD labeling by soaking method
Descriptor: (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine, Peroxisome proliferator-activated receptor gamma
Authors:Kojima, H, Itoh, T, Yamamoto, K.
Deposit date:2016-11-29
Release date:2017-11-22
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:On-site reaction for PPAR gamma modification using a specific bifunctional ligand
Bioorg. Med. Chem., 25, 2017
5X8U
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Crystal Structure of the wild Human ROR gamma Ligand Binding Domain.
Descriptor: Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1
Authors:Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T.
Deposit date:2017-03-03
Release date:2017-06-07
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
8DVB
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-butylpyrrolidin-3-yl)methoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-28
Release date:2022-11-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DUD
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-6'-hydroxy-1'-(4-{[(3R)-1-propylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DU6
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-ethylazetidin-3-yl)oxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DU8
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-((1-propylazetidin-3-yl)oxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DV5
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((1-pentylpyrrolidin-3-yl)methoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-6'-hydroxy-1'-(4-{[(3S)-1-pentylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-28
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DUC
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BU of 8duc by Molmil
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(1-ethylpyrrolidin-3-yl)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-1'-(4-{[(3R)-1-ethylpyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DUH
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BU of 8duh by Molmil
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-((R)-2-methylpyrrolidin-1-yl)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-6'-hydroxy-1'-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DV8
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BU of 8dv8 by Molmil
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((2-(1-propylpyrrolidin-3-yl)ethyl)thio)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, {(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-28
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DU9
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BU of 8du9 by Molmil
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DUS
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BU of 8dus by Molmil
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DUI
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(dimethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-1'-{4-[2-(dimethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DV7
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BU of 8dv7 by Molmil
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethyl)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-28
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
5X8Q
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Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin.
Descriptor: (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2
Authors:Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T.
Deposit date:2017-03-03
Release date:2017-06-07
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
8DUG
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-((S)-3-methylpyrrolidin-1-yl)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
8DUB
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BU of 8dub by Molmil
Estrogen Receptor Alpha Ligand Binding Domain in Complex with ((1'-(4-((1-ethylpyrrolidin-3-yl)methyl)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Descriptor: Estrogen receptor, [(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Authors:Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W.
Deposit date:2022-07-27
Release date:2022-11-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
3GD2
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isoxazole ligand bound to farnesoid X receptor (FXR)
Descriptor: 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, activator peptide
Authors:Madauss, K.P, Williams, S.P, Deaton, D.N, Wisely, G.B, Mcfadyen, R.B.
Deposit date:2009-02-23
Release date:2009-07-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064.
Bioorg.Med.Chem.Lett., 19, 2009
5X8W
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BU of 5x8w by Molmil
Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain.
Descriptor: Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1
Authors:Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T.
Deposit date:2017-03-03
Release date:2017-06-07
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
3FUR
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BU of 3fur by Molmil
Crystal Structure of PPARg in complex with INT131
Descriptor: 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide, CHLORIDE ION, Nuclear receptor coactivator 1, ...
Authors:Wang, Z, Liu, J, Walker, N.
Deposit date:2009-01-14
Release date:2009-06-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:INT131: a selective modulator of PPAR gamma.
J.Mol.Biol., 386, 2009
5XUQ
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BU of 5xuq by Molmil
Crystal structure of VDR-LBD complexed with an antagonist, 2-methylidene-19,26,27-trinor-22-(S)-butyl-1-hydroxy-25-oxo-25-(1H-pyrrol-2-yl)- vitamin D3
Descriptor: (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor
Authors:Kato, A, Itoh, T, Yamamoto, K.
Deposit date:2017-06-24
Release date:2018-06-27
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of Potent Vitamin D Receptor Antagonist
To Be Published
8E3N
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BU of 8e3n by Molmil
Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S
Descriptor: Nuclear receptor subfamily 1 group I member 2, Rifamycin S
Authors:Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Chen, T.
Deposit date:2022-08-17
Release date:2023-03-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023

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