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4DOR
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BU of 4dor by Molmil
Human Nuclear Receptor Liver Receptor Homologue-1, LRH-1, in its apo State Bound to a Fragment of Human SHP Box1
Descriptor: L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE, Nuclear receptor subfamily 0 group B member 2, Nuclear receptor subfamily 5 group A member 2
Authors:Musille, P.M, Ortlund, E.A.
Deposit date:2012-02-10
Release date:2012-04-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Antidiabetic phospholipid-nuclear receptor complex reveals the mechanism for phospholipid-driven gene regulation.
Nat.Struct.Mol.Biol., 19, 2012
4G1D
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BU of 4g1d by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-10
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
6GGG
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BU of 6ggg by Molmil
Mineralocorticoid receptor in complex with (s)-13
Descriptor: 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, CHLORIDE ION, Mineralocorticoid receptor, ...
Authors:Edman, K, Aagaard, A, Tangefjord, S.
Deposit date:2018-05-03
Release date:2019-01-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
4DOS
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BU of 4dos by Molmil
Human Nuclear Receptor Liver Receptor Homologue-1, LRH-1, Bound to DLPC and a Fragment of TIF-2
Descriptor: DIUNDECYL PHOSPHATIDYL CHOLINE, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2, ...
Authors:Musille, P.M, Ortlund, E.A.
Deposit date:2012-02-10
Release date:2012-04-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Antidiabetic phospholipid-nuclear receptor complex reveals the mechanism for phospholipid-driven gene regulation.
Nat.Struct.Mol.Biol., 19, 2012
4G20
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BU of 4g20 by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-11
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
4DK8
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BU of 4dk8 by Molmil
Crystal structure of LXR ligand binding domain in complex with partial agonist 5
Descriptor: ACETATE ION, CALCIUM ION, N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide, ...
Authors:Piper, D.E, Kopecky, D.J, Xu, H.
Deposit date:2012-02-03
Release date:2012-03-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Discovery of a new binding mode for a series of liver X receptor agonists.
Bioorg.Med.Chem.Lett., 22, 2012
6HJ2
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BU of 6hj2 by Molmil
Crystal structure of hPXR in complex with dabrafenib
Descriptor: Dabrafenib, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2
Authors:Granell, M, Delfosse, V, Bourguet, W.
Deposit date:2018-08-31
Release date:2020-03-25
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
J.Med.Chem., 65, 2022
4DMA
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BU of 4dma by Molmil
Crystal structure of ERa LBD in complex with RU100132
Descriptor: 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol, Estrogen receptor, Nuclear receptor coactivator 1
Authors:Osz, J, Brelivet, Y, Peluso-Iltis, C, Cura, V, Eiler, S, Ruff, M, Bourguet, W, Rochel, N, Moras, D.
Deposit date:2012-02-07
Release date:2012-03-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for a molecular allosteric control mechanism of cofactor binding to nuclear receptors.
Proc.Natl.Acad.Sci.USA, 109, 2012
4DQM
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BU of 4dqm by Molmil
Revealing a marine natural product as a novel agonist for retinoic acid receptors with a unique binding mode and antitumor activity
Descriptor: (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one, Nuclear receptor coactivator 1, Retinoic acid receptor alpha
Authors:Wang, S, Wang, Z, Lin, S, Zheng, W, Wang, R, Jin, S, Chen, J, Jin, L, Li, Y.
Deposit date:2012-02-16
Release date:2012-10-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Revealing a natural marine product as a novel agonist for retinoic acid receptors with a unique binding mode and inhibitory effects on cancer cells.
Biochem.J., 446, 2012
4FHH
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BU of 4fhh by Molmil
Development of synthetically accessible non-secosteroidal hybrid molecules combining vitamin D receptor agonism and histone deacetylase inhibition
Descriptor: N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide, Nuclear receptor coactivator 2, Vitamin D3 receptor A
Authors:Fischer, J, Wang, T.T, Kaldre, D, Rochel, N, Moras, D, White, J.H, Gleason, J.L.
Deposit date:2012-06-06
Release date:2012-09-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Synthetically accessible non-secosteroidal hybrid molecules combining vitamin d receptor agonism and histone deacetylase inhibition.
Chem.Biol., 19, 2012
4G21
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BU of 4g21 by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-11
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
4G2I
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BU of 4g2i by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol, Vitamin D3 receptor
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-12
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
6HL0
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BU of 6hl0 by Molmil
Crystal Structure of Farnesoid X receptor (FXR) with bound NCoA-2 peptide
Descriptor: Bile acid receptor, NCoA-2 peptide (Nuclear receptor coactivator 2), LYS-GLU-ASN-ALA-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS-ASP
Authors:Kudlinzki, D, Merk, D, Linhard, V.L, Saxena, K, Schubert-Zsilavecz, M, Schwalbe, H.
Deposit date:2018-09-10
Release date:2019-05-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Molecular tuning of farnesoid X receptor partial agonism.
Nat Commun, 10, 2019
4G1Y
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BU of 4g1y by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-11
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
6FO8
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BU of 6fo8 by Molmil
Vitamin D nuclear receptor complex 4
Descriptor: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Rochel, N.
Deposit date:2018-02-06
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
6HL1
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BU of 6hl1 by Molmil
Crystal Structure of Farnesoid X receptor (FXR) with bound NCoA-2 peptide and CDCA
Descriptor: Bile acid receptor, CHENODEOXYCHOLIC ACID, NCoA-2 peptide (Nuclear receptor coactivator 2), ...
Authors:Kudlinzki, D, Merk, D, Linhard, V.L, Saxena, K, Schubert-Zsilavecz, M, Schwalbe, H.
Deposit date:2018-09-10
Release date:2019-05-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Molecular tuning of farnesoid X receptor partial agonism.
Nat Commun, 10, 2019
6FZJ
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BU of 6fzj by Molmil
PPAR gamma mutant complex
Descriptor: (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, CHLORIDE ION, IODIDE ION, ...
Authors:Rochel, N.
Deposit date:2018-03-14
Release date:2019-02-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.011 Å)
Cite:Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
6FZU
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BU of 6fzu by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A
Descriptor: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
Authors:Kallen, J.
Deposit date:2018-03-15
Release date:2018-07-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
4FHI
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BU of 4fhi by Molmil
Development of synthetically accessible non-secosteroidal hybrid molecules combining vitamin D receptor agonism and histone deacetylase inhibition
Descriptor: N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide, SRC-1, Vitamin Nuclear Receptor
Authors:Fischer, J, Wang, T.T, Kaldre, D, Rochel, N, Moras, D, White, J.H, Gleason, J.L.
Deposit date:2012-06-06
Release date:2012-09-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthetically accessible non-secosteroidal hybrid molecules combining vitamin d receptor agonism and histone deacetylase inhibition.
Chem.Biol., 19, 2012
6FO7
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BU of 6fo7 by Molmil
Vitamin D nuclear receptor complex 3
Descriptor: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Rochel, N.
Deposit date:2018-02-06
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
6FOB
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BU of 6fob by Molmil
Vitamin D receptor complex 5
Descriptor: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Rochel, N.
Deposit date:2018-02-06
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
4G1Z
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BU of 4g1z by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-11
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
6HN6
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BU of 6hn6 by Molmil
A revisited version of the apo structure of the ligand-binding domain of the human nuclear receptor RXR-ALPHA
Descriptor: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Retinoic acid receptor RXR-alpha
Authors:Eberhardt, J, McEwen, A.G, Bourguet, W, Moras, D, Dejaegere, A.
Deposit date:2018-09-14
Release date:2019-02-20
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:A revisited version of the apo structure of the ligand-binding domain of the human nuclear receptor retinoic X receptor alpha.
Acta Crystallogr F Struct Biol Commun, 75, 2019
4G2H
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BU of 4g2h by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-12
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
6HTY
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BU of 6hty by Molmil
PXR in complex with P2X4 inhibitor compound 25
Descriptor: (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Hillig, R.C, Puetter, V, Werner, S, Mesch, S, Laux-Biehlmann, A, Braeuer, N, Dahloef, H, Klint, J, ter Laak, A, Pook, E, Neagoe, I, Nubbemeyer, R, Schulz, S.
Deposit date:2018-10-05
Release date:2019-12-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery and Characterization of the Potent and Selective P2X4 InhibitorN-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile.
J.Med.Chem., 62, 2019

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