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
|
|
8CK5
 | | VDR LBD complex with 25-nitro derivative of 1,25D3 | | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-nitro-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | | Authors: | Rochel, N. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs.
Bioorg.Chem., 136, 2023
|
|
8CKC
 | | Vitamin D receptor complex with 25-amine derivative of 1,25D3 | | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-azanyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | | Authors: | Rochel, N. | | Deposit date: | 2023-02-15 | | Release date: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs.
Bioorg.Chem., 136, 2023
|
|
7ZFG
 | | VDR complex with aromatic D-ring analog | | Descriptor: | (1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | | Authors: | Rochel, N. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Design, Synthesis, Biological Activity, and Structural Analysis of Novel Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3.
J.Med.Chem., 65, 2022
|
|
7ZFX
 | | VDR complex with Aromatic-D-Ring Analog | | Descriptor: | (1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | | Authors: | Rochel, N. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, Synthesis, Biological Activity, and Structural Analysis of Novel Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3.
J.Med.Chem., 65, 2022
|
|
7QP4
 | | Complex of a Gemini-cholesterol analogue with Retinoid-related Orphan Receptor gamma | | Descriptor: | (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol, ACETATE ION, HIS-VAL-GLU-ARG-LEU-GLN-ILE-PHE-GLN-HIS-LEU-HIS-PRO-ILE-VAL, ... | | Authors: | Rochel, N. | | Deposit date: | 2022-01-02 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of novel Gemini-cholesterol analogues for retinoid-related orphan receptors
Org Chem Front, 9, 2022
|
|
7QPI
 | | Structure of lamprey VDR in complex with 1,25D3 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, MAGNESIUM ION, Nuclear receptor coactivator 1, ... | | Authors: | Rochel, N. | | Deposit date: | 2022-01-04 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Advances in Vitamin D Receptor Function and Evolution Based on the 3D Structure of the Lamprey Ligand-Binding Domain.
J.Med.Chem., 65, 2022
|
|
7QPP
 | | High resolution structure of human VDR ligand binding domain in complex with calcitriol | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, SULFATE ION, Vitamin D3 receptor | | Authors: | Rochel, N. | | Deposit date: | 2022-01-05 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Advances in Vitamin D Receptor Function and Evolution Based on the 3D Structure of the Lamprey Ligand-Binding Domain.
J.Med.Chem., 65, 2022
|
|
4ZSH
 | | RXR LBD in complex with 9-cis-13,14-dihydroretinoic acid | | Descriptor: | (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid, NCoA2 peptide, Retinoic acid receptor RXR-alpha | | Authors: | Rochel, N, Krezel, W, Ruhl, R. | | Deposit date: | 2015-05-13 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 9-cis-13,14-Dihydroretinoic Acid Is an Endogenous Retinoid Acting as RXR Ligand in Mice.
Plos Genet., 11, 2015
|
|
6T1V
 | | Structure of PPARg H494Y mutant in complex with GW1929 | | 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. | | Deposit date: | 2019-10-06 | | Release date: | 2021-04-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure of a PPARg mutant complex
To Be Published
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
7OXZ
 | | VDR complex with a side-chain hydroxylated derivative of lithocholic acid | | Descriptor: | (3R,6R)-6-[(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]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2021-06-23 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR).
Bioorg.Chem., 115, 2021
|
|
7OY4
 | | VDR complex of a side-chain hydroxylated derivatives of lithocholic acid | | Descriptor: | (3S,6R)-6-[(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]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2021-06-23 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR).
Bioorg.Chem., 115, 2021
|
|
7B39
 | | Allene-Based Design of a Noncalcemic Vitamin D Receptor Agonist | | Descriptor: | (1R,3S,Z)-5-(2-((3aS,7aS,E)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | | Authors: | Rochel, N. | | Deposit date: | 2020-11-29 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Design, Synthesis, Evaluation and Structure of Allenic 1 alpha ,25-Dihydroxyvitamin D 3 Analogs with Locked Mobility at C-17.
Chemistry, 27, 2021
|
|
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
|
|
6T1S
 | | PPAR mutant | | 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, SULFATE ION | | Authors: | Rochel, N. | | Deposit date: | 2019-10-05 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure of PPARg mutant
To Be Published
|
|
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
|
|
7BNS
 | | VDR complex with BXL-62 | | Descriptor: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2021-01-22 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Vitamin D Analogs Bearing C-20 Modifications Stabilize the Agonistic Conformation of Non-Responsive Vitamin D Receptor Variants.
Int J Mol Sci, 23, 2022
|
|
7BNU
 | | VDR complex with BXL-62 | | Descriptor: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2021-01-22 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Vitamin D Analogs Bearing C-20 Modifications Stabilize the Agonistic Conformation of Non-Responsive Vitamin D Receptor Variants.
Int J Mol Sci, 23, 2022
|
|
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
|
|
