8PZ7
 
 | | crystal structure of VDR complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 57 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2023-08-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PZ9
 | | Crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 55 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2023-08-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PZ6
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 analog 56 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PZB
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 49 | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PZ8
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 54 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8P9X
 | | Vitamin D receptor complex with Xe4Me agonist ligand | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 2, ... | | Authors: | Rochel, N. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
Br.J.Pharmacol., 181, 2024
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8PWE
 | | Crystal structure of VDR complex with Novel Des-C-Ring and Aromatic-D-Ring analog 3a | | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-hept-3-ynyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 2, ... | | Authors: | Rochel, N. | | Deposit date: | 2023-07-20 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel Des-C-Ring and Aromatic-D-Ring analogs Acting as Potent Agonists of the Vitamin D Receptor (VDR)
To Be Published
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8PWD
 | | Crystal structure of VDR in complex Des-C-Ring and Aromatic-D-Ring analog 3c | | Descriptor: | (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-20 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel Des-C-Ring and Aromatic-D-Ring analogs Acting as Potent Agonists of the Vitamin D Receptor (VDR)
To Be Published
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8PWF
 | | crystal structure of VDR in complex with Des-C-Ring and Aromatic-D-Ring analog 2 | | Descriptor: | (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | rochel, N. | | Deposit date: | 2023-07-20 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel Des-C-Ring and Aromatic-D-Ring analogs Acting as Potent Agonists of the Vitamin D Receptor (VDR)
To Be Published
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8PWM
 | | Crystal structure of VDR in complex with Des-C-Ring and Aromatic-D-Ring analog 3b | | Descriptor: | (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 2, ... | | Authors: | Rochel, N. | | Deposit date: | 2023-07-20 | | Release date: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel Des-C-Ring and Aromatic-D-Ring analogs Acting as Potent Agonists of the Vitamin D Receptor (VDR)
To Be Published
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1DB1
 | | CRYSTAL STRUCTURE OF THE NUCLEAR RECEPTOR FOR VITAMIN D COMPLEXED TO VITAMIN D | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, VITAMIN D NUCLEAR RECEPTOR | | Authors: | Rochel, N, Wurtz, J.M, Mitschler, A, Klaholz, B, Moras, D. | | Deposit date: | 1999-11-02 | | Release date: | 2000-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The crystal structure of the nuclear receptor for vitamin D bound to its natural ligand.
Mol.Cell, 5, 2000
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6FZP
 | | PPAR gamma complex. | | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha | | Authors: | Rochel, N, Beji, S. | | Deposit date: | 2018-03-15 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
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5MX7
 | | 1a,20S-dihydroxyvitamin D3 VDR complex | | Descriptor: | 1a,20S-dihydroxyvitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2017-01-21 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | 1 alpha,20S-Dihydroxyvitamin D3 Interacts with Vitamin D Receptor: Crystal Structure and Route of Chemical Synthesis.
Sci Rep, 7, 2017
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5NMA
 | | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2017-04-05 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain.
Eur J Med Chem, 134, 2017
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5NMB
 | | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{R})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2017-04-05 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain.
Eur J Med Chem, 134, 2017
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5NKY
 | | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{R},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, SRC1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2017-04-03 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.096 Å) | | Cite: | Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain.
Eur J Med Chem, 134, 2017
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5M24
 | | RARg mutant-S371E | | Descriptor: | (9cis)-retinoic acid, CHLORIDE ION, DODECYL-ALPHA-D-MALTOSIDE, ... | | Authors: | Rochel, N, Sirigu, S. | | Deposit date: | 2016-10-11 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Allosteric Regulation in the Ligand Binding Domain of Retinoic Acid Receptor gamma.
PLoS ONE, 12, 2017
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3KPZ
 | | Crystal structure of a novel vitamin D3 analogue, ZK203278 showing dissociated profile | | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,5S)-5-hydroxy-1-methyl-5-(1,3-thiazol-2-yl)pentyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol, Vitamin D3 receptor | | Authors: | Rochel, N, Moras, D. | | Deposit date: | 2009-11-17 | | Release date: | 2011-10-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of a vitamin D3 analog, ZK203278, showing dissociated profile.
Anticancer Res., 32, 2012
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3M7R
 | | Crystal structure of VDR H305Q mutant | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Vitamin D3 receptor | | Authors: | Rochel, N, Hourai, S, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2010-03-17 | | Release date: | 2010-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of hereditary vitamin D-resistant rickets--associated mutant H305Q of vitamin D nuclear receptor bound to its natural ligand
J.Steroid Biochem.Mol.Biol., 121, 2010
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2HBH
 | | Crystal structure of Vitamin D nuclear receptor ligand binding domain bound to a locked side-chain analog of calcitriol and SRC-1 peptide | | Descriptor: | 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z), ... | | Authors: | Rochel, N, Hourai, S, Moras, D. | | Deposit date: | 2006-06-14 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of the vitamin D nuclear receptor ligand binding domain in complex with a locked side chain analog of calcitriol
Arch.Biochem.Biophys., 460, 2007
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6FZJ
 | | 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
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6FZY
 | | PPAR mutant | | Descriptor: | Peroxisome proliferator-activated receptor gamma | | Authors: | Rochel, N. | | Deposit date: | 2018-03-15 | | Release date: | 2019-02-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
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6FZG
 | | 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, Peroxisome proliferator-activated receptor gamma | | Authors: | Rochel, N. | | Deposit date: | 2018-03-14 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
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6FO8
 | | 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
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6FO9
 | | Vitamin D nuclear receptor complex 2 | | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-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 (2.701 Å) | | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
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