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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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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6FOB
| 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
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4RUP
| Crystal structure of zVDR L337H mutant-Gemini72 complex | Descriptor: | (1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Huet, T, Moras, D, Rochel, N. | Deposit date: | 2014-11-21 | Release date: | 2015-10-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | A vitamin D receptor selectively activated by gemini analogs reveals ligand dependent and independent effects. Cell Rep, 10, 2015
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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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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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4RUO
| Crystal structure of zVDR L337H mutant-gemini complex | Descriptor: | 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E), ... | Authors: | Huet, T, Moras, D, Rochel, N. | Deposit date: | 2014-11-21 | Release date: | 2015-10-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.805 Å) | Cite: | A vitamin D receptor selectively activated by gemini analogs reveals ligand dependent and independent effects. Cell Rep, 10, 2015
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4G1Y
| 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
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7BO6
| VDR complex with LCA derivative | Descriptor: | (4R)-4-[(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]pentanoic acid, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2021-01-24 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Lithocholic acid-based design of noncalcemic vitamin D receptor agonists. Bioorg.Chem., 111, 2021
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4G20
| 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
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8P9W
| vitamin D receptor complex with Xe4MeCF3 analog | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Belorusova, A.Y, Rochel, N. | Deposit date: | 2023-06-06 | Release date: | 2024-06-26 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A vitamin D-based strategy overcomes chemoresistance in prostate cancer. Br.J.Pharmacol., 181, 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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4G1D
| 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
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4G21
| 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
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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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4IA2
| Diastereotopic and Deuterium Effects in Gemini | Descriptor: | 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E), ... | Authors: | Maehr, H, Rochel, N, Suh, N, Uskokovic, M. | Deposit date: | 2012-12-06 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Diastereotopic and deuterium effects in gemini. J.Med.Chem., 56, 2013
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6T2M
| VDR-ZK168281 complex | Descriptor: | Nuclear receptor coactivator 1, Vitamin D3 receptor A, ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2019-10-09 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Analysis of VDR Complex with ZK168281 Antagonist. J.Med.Chem., 63, 2020
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9FBF
| VDR complex with UG-481 | 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})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-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. | Deposit date: | 2024-05-13 | Release date: | 2024-06-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 67, 2024
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