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3KDT
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BU of 3kdt by Molmil
Crystal structure of peroxisome proliferator-activatedeceptor alpha (PPARalpha) complex with N-3-((2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl)methoxy)benzyl)-N-(methoxycarbonyl)glycine
Descriptor: N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine, Peroxisome proliferator-activated receptor alpha
Authors:Muckelbauer, J.K.
Deposit date:2009-10-23
Release date:2010-04-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of an oxybenzylglycine based peroxisome proliferator activated receptor alpha selective agonist 2-((3-((2-(4-chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(methoxycarbonyl)amino)acetic acid (BMS-687453).
J.Med.Chem., 53, 2010
2AA7
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BU of 2aa7 by Molmil
Mineralocorticoid Receptor with Bound Deoxycorticosterone
Descriptor: DESOXYCORTICOSTERONE, GLYCEROL, Mineralocorticoid receptor, ...
Authors:Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P.
Deposit date:2005-07-13
Release date:2005-07-26
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
J.Biol.Chem., 280, 2005
2AA6
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Mineralocorticoid Receptor S810L Mutant with Bound Progesterone
Descriptor: Mineralocorticoid receptor, PROGESTERONE
Authors:Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P.
Deposit date:2005-07-13
Release date:2005-07-26
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
J.Biol.Chem., 280, 2005
3KWY
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Crystal structure of RXRalpha ligand binding domain in complex with triphenyltin and a coactivator fragment
Descriptor: ACETATE ION, Nuclear receptor coactivator 2 peptide, Retinoic acid receptor RXR-alpha, ...
Authors:le Maire, A, Bourguet, W.
Deposit date:2009-12-02
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A structural view of nuclear hormone receptor: endocrine disruptor interactions.
Cell.Mol.Life Sci., 67, 2010
2ABI
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Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone
Descriptor: DESOXYCORTICOSTERONE, Mineralocorticoid receptor
Authors:Huyet, J, Pinon, G.-M, Rochel, M, Mayer, C, Rafestin-Oblin, M.-E, Fagart, J.
Deposit date:2005-07-15
Release date:2006-07-25
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone
To be published
2AB2
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Mineralocorticoid Receptor Double Mutant with Bound Spironolactone
Descriptor: Mineralocorticoid receptor, SPIRONOLACTONE, SULFATE ION
Authors:Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P.
Deposit date:2005-07-14
Release date:2005-07-26
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
J.Biol.Chem., 280, 2005
6XZV
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BU of 6xzv by Molmil
Structure of zVDR LBD-Calcitriol in complex with chimera 18
Descriptor: 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, URA-UIA-URL-URY-URV-UZN-LYS, Vitamin D3 receptor A
Authors:Buratto, J, Belorusova, A.Y, Rochel, N, Guichard, G.
Deposit date:2020-02-05
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers.
Angew.Chem.Int.Ed.Engl., 60, 2021
2AX6
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BU of 2ax6 by Molmil
Crystal Structure Of The Androgen Receptor Ligand Binding Domain T877A Mutant In Complex With Hydroxyflutamide
Descriptor: Androgen receptor, HYDROXYFLUTAMIDE
Authors:Bohl, C.E, Miller, D.D, Chen, J, Bell, C.E, Dalton, J.T.
Deposit date:2005-09-03
Release date:2005-09-20
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Basis for Accommodation of Nonsteroidal Ligands in the Androgen Receptor
J.Biol.Chem., 280, 2005
2AXA
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Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With S-1
Descriptor: Androgen receptor, S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
Authors:Bohl, C.E, Miller, D.D, Chen, J, Bell, C.E, Dalton, J.T.
Deposit date:2005-09-03
Release date:2005-09-20
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Basis for Accommodation of Nonsteroidal Ligands in the Androgen Receptor
J.Biol.Chem., 280, 2005
2AMB
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BU of 2amb by Molmil
Crystal structure of human androgen receptor ligand binding domain in complex with tetrahydrogestrinone
Descriptor: 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Pereira de Jesus-Tran, K, Cote, P.-L, Cantin, L, Blanchet, J, Labrie, F, Breton, R.
Deposit date:2005-08-09
Release date:2006-05-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Comparison of crystal structures of human androgen receptor ligand-binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity.
Protein Sci., 15, 2006
6ZLY
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BU of 6zly by Molmil
Crystal structure of the complex between PPARgamma LBD and the ligand NV1362 (7a)
Descriptor: (2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Pochetti, G, Montanari, R, Capelli, D.
Deposit date:2020-07-01
Release date:2020-11-25
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:A Novel N-Substituted Valine Derivative with Unique Peroxisome Proliferator-Activated Receptor gamma Binding Properties and Biological Activities.
J.Med.Chem., 63, 2020
6ZOQ
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BU of 6zoq by Molmil
Oestrogen receptor ligand binding domain in complex with compound 16
Descriptor: Estrogen receptor, ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
7A77
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BU of 7a77 by Molmil
Crystal structure of RXR alpha LBD in complexes with palmitic acid and GRIP-1 peptide
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ...
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-27
Release date:2020-10-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.
Int J Mol Sci, 21, 2020
7A79
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BU of 7a79 by Molmil
Crystal structure of RXR gamma LBD in complexes with palmitic acid and GRIP-1 peptide
Descriptor: Nuclear receptor coactivator 2, PALMITIC ACID, Retinoic acid receptor RXR-gamma
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-27
Release date:2020-10-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.
Int J Mol Sci, 21, 2020
6ZOS
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BU of 6zos by Molmil
Oestrogen receptor ligand binding domain in complex with compound 18
Descriptor: 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
6ZOR
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BU of 6zor by Molmil
Oestrogen receptor ligand binding domain in complex with compound 28
Descriptor: 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
7A78
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BU of 7a78 by Molmil
Crystal structure of RXR beta LBD in complexes with palmitic acid and GRIP-1 peptide
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ...
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-27
Release date:2020-10-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.
Int J Mol Sci, 21, 2020
7A7H
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BU of 7a7h by Molmil
Crystal structure of PPARgamma in complex with compound TK90
Descriptor: (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma
Authors:Ni, X, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-28
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator.
J.Med.Chem., 64, 2021
4RWV
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BU of 4rwv by Molmil
Crystal structure of PIP3 bound human nuclear receptor LRH-1 (Liver Receptor Homolog 1, NR5A2) in complex with a co-regulator DAX-1 (NR0B1) peptide at 1.86 A resolution
Descriptor: (2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dihexadecanoate, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Joint Center for Structural Genomics (JCSG), Partnership for Stem Cell Biology, Partnership for Stem Cell Biology (STEMCELL)
Deposit date:2014-12-05
Release date:2015-01-21
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.859 Å)
Cite:Crystal structure of a Homo sapiens hepatocytic transcription factor hB1F-2 (B1F2) in complex with nuclear receptor subfamily 0 group B member 1 (NR0B1, residues 140-154) from human at 1.86 A resolution
To be published
7E3M
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RORgamma LBD complexed with Panaxatriol and SRC2.2
Descriptor: (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
Authors:Liu, Z.H, Huang, J, Lu, W.Q, Tang, Y, Wu, Z.R.
Deposit date:2021-02-09
Release date:2022-03-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of human RORgammat LBD with SRC2.2 at 2.80 Angstroms resolution
To Be Published
7F80
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Co-crystal structure of Inhibitor compound MA-211 in complex with human PPARdelta LBD
Descriptor: (3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid, Peroxisome proliferator-activated receptor delta
Authors:Lakshminarasimhan, A, Rani, S.T, Senaiar, R.S, Krishnamurthy, N.
Deposit date:2021-06-30
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD
To Be Published
7JTW
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Crystal structure of RORgt with compound (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
Descriptor: (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid, GLYCEROL, RAR-related orphan receptor C isoform a variant, ...
Authors:Min, X, Wang, Z.
Deposit date:2020-08-18
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of 6-Oxo-4-phenyl-hexanoic acid derivatives as ROR gamma t inverse agonists showing favorable ADME profile.
Bioorg.Med.Chem.Lett., 36, 2021
7JH2
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BU of 7jh2 by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST
Descriptor: 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, Nuclear receptor ROR-gamma, SULFATE ION
Authors:Sack, J.S.
Deposit date:2020-07-20
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.367 Å)
Cite:Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
7JHD
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BU of 7jhd by Molmil
Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with TTC-352 and GRIP Peptide
Descriptor: 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Fanning, S.W, Abderraman, B, Maximov, P.Y, Jordan, V.C, Greene, G.L.
Deposit date:2020-07-20
Release date:2020-11-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.402 Å)
Cite:Rapid Induction of the Unfolded Protein Response and Apoptosis by Estrogen Mimic TTC-352 for the Treatment of Endocrine-Resistant Breast Cancer.
Mol.Cancer Ther., 20, 2021
7JTM
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CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST
Descriptor: Nuclear receptor ROR-gamma, trans-4-[(3aR,9bR)-8-cyano-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.S.
Deposit date:2020-08-18
Release date:2020-09-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Tricyclic sulfones as potent, selective and efficacious ROR gamma t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization.
Bioorg.Med.Chem.Lett., 30, 2020

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