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5E7V
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BU of 5e7v by Molmil
Potent Vitamin D Receptor Agonist
Descriptor: 1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Otero, R, Seoane, S, Sigueiro, R, Belorusova, A.Y, Maestro, M.A, Perez-Fernandez, R, Rochel, N, Mourino, A.
Deposit date:2015-10-13
Release date:2015-11-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Carborane-based design of a potent vitamin D receptor agonist.
Chem Sci, 7, 2016
5XZH
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BU of 5xzh by Molmil
Vitamin D receptor with a synthetic ligand ADRO2
Descriptor: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor
Authors:Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N.
Deposit date:2017-07-12
Release date:2018-07-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex.
J. Med. Chem., 61, 2018
5XZF
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BU of 5xzf by Molmil
Vitamin D receptor with a synthetic ligand ADRO1
Descriptor: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, FORMIC ACID, Mediator of RNA polymerase II transcription subunit 1, ...
Authors:Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N.
Deposit date:2017-07-12
Release date:2018-07-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex.
J. Med. Chem., 61, 2018
3CS6
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BU of 3cs6 by Molmil
Structure-based design of a superagonist ligand for the vitamin D nuclear receptor
Descriptor: (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol, Vitamin D3 receptor
Authors:Hourai, S, Rodriguez, L.C, Antony, P, Reina-San-Martin, B, Ciesielski, P, Magnier, B.C, Schoonjans, K, Mourino, A, Rochel, N, Moras, D.
Deposit date:2008-04-09
Release date:2008-05-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based design of a superagonist ligand for the vitamin d nuclear receptor.
Chem.Biol., 15, 2008
3CS4
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BU of 3cs4 by Molmil
Structure-based design of a superagonist ligand for the vitamin D nuclear receptor
Descriptor: (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol, Vitamin D3 receptor
Authors:Hourai, S, Rodriguez, L.C, Antony, P, Reina-San-Martin, B, Ciesielski, F, Magnier, B.C, Schoonjans, K, Mourino, A, Rochel, N, Moras, D.
Deposit date:2008-04-09
Release date:2008-05-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of a superagonist ligand for the vitamin d nuclear receptor.
Chem.Biol., 15, 2008
3OGT
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BU of 3ogt by Molmil
Design, Chemical synthesis, Functional characterization and Crystal structure of the sidechain analogue of 1,25-dihydroxyvitamin D3.
Descriptor: (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol, SULFATE ION, Vitamin D3 receptor
Authors:Huet, T, Fraga, R, Mourino, A, Moras, D, Rochel, N.
Deposit date:2010-08-17
Release date:2011-08-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Design, Chemical synthesis, Functional characterization and Crystal structure of the sidechain analogue of 1,25-dihydroxyvitamin D3.
To be Published
3TKC
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BU of 3tkc by Molmil
Design, Synthesis, Evaluation and Structure of Vitamin D Analogues with Furan Side Chains
Descriptor: (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol, SULFATE ION, Vitamin D3 receptor
Authors:Huet, T, Moras, D, Rochel, N.
Deposit date:2011-08-26
Release date:2012-03-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Design, synthesis, evaluation, and structure of vitamin D analogues with furan side chains.
Chemistry, 18, 2012
2HBH
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BU of 2hbh by Molmil
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
7BO6
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BU of 7bo6 by Molmil
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
4YNK
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BU of 4ynk by Molmil
Crystal structure of vitamin D receptor ligand binding domain complexed with a 19-norvitamin D compound
Descriptor: (1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Coactivator peptide drip from cDNA FLJ50196, highly similar to Peroxisome proliferator-activated receptor-binding protein, ...
Authors:Watarai, Y, Ikura, T, Ito, N.
Deposit date:2015-03-10
Release date:2016-01-20
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Synthesis, Biological Activities, and X-ray Crystal Structural Analysis of 25-Hydroxy-25(or 26)-adamantyl-17-[20(22),23-diynyl]-21-norvitamin D Compounds
J.Med.Chem., 58, 2015
3P8X
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BU of 3p8x by Molmil
Synthesis, Structure, and Biological Activity of des-Side Chain Analogues of 1alpha,25-Dihydroxyvitamin D3 with Substituents at C-18
Descriptor: (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol, SULFATE ION, Vitamin D3 receptor
Authors:Rochel, N, Sato, Y, Moras, D.
Deposit date:2010-10-15
Release date:2011-08-31
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Synthesis, Structure, and Biological Activity of des-Side Chain Analogues of 1 ,25-Dihydroxyvitamin D3 with Substituents at C-18
Chemmedchem, 6, 2011
8P9X
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BU of 8p9x by Molmil
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:2024-07-24
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
Br.J.Pharmacol., 2024
8P9W
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BU of 8p9w by Molmil
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:2024-07-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
Br.J.Pharmacol., 2024
7ZFG
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BU of 7zfg by Molmil
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
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BU of 7zfx by Molmil
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
7OY4
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BU of 7oy4 by Molmil
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
7OXZ
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BU of 7oxz by Molmil
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
7B39
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BU of 7b39 by Molmil
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
3A3Z
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BU of 3a3z by Molmil
Crystal structure of the human VDR ligand binding domain bound to the synthetic agonist compound 2alpha-methyl-AMCR277A(C23S)
Descriptor: (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methyl-9,10-secoandrosta-5,7,10-triene-1,3-diol, SULFATE ION, Vitamin D3 receptor
Authors:Sato, Y, Antony, P, Huet, T, Sigueiro, R, Rochel, N, Moras, D, Structural Proteomics in Europe 2 (SPINE-2)
Deposit date:2009-06-25
Release date:2010-02-02
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structure-function relationships and crystal structures of the vitamin D receptor bound 2 alpha-methyl-(20S,23S)- and 2 alpha-methyl-(20S,23R)-epoxymethano-1 alpha,25-dihydroxyvitamin D3
J.Med.Chem., 53, 2010
3A78
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BU of 3a78 by Molmil
Crystal structure of the human VDR ligand binding domain bound to the natural metabolite 1alpha,25-dihydroxy-3-epi-vitamin D3
Descriptor: (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol, SULFATE ION, Vitamin D3 receptor
Authors:Sato, Y, Sigueiro, R, Antony, P, Rochel, N, Moras, D.
Deposit date:2009-09-18
Release date:2010-10-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis of the activation of the human Vitamin D receptor by the natural metabolite 1alpha,25-dihydroxy-3-epi-vitamin D3
To be Published
3A40
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BU of 3a40 by Molmil
Crystal structure of the human VDR ligand binding domain bound to the synthetic agonist compound 2alpha-methyl-AMCR277B(C23R)
Descriptor: (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol, SULFATE ION, Vitamin D3 receptor
Authors:Sato, Y, Antony, P, Huet, T, Sigueiro, R, Rochel, N, Moras, D, Structural Proteomics in Europe 2 (SPINE-2)
Deposit date:2009-06-25
Release date:2010-02-02
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structure-function relationships and crystal structures of the vitamin D receptor bound 2 alpha-methyl-(20S,23S)- and 2 alpha-methyl-(20S,23R)-epoxymethano-1 alpha,25-dihydroxyvitamin D3
J.Med.Chem., 53, 2010
6FO9
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BU of 6fo9 by Molmil
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
6FOD
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BU of 6fod by Molmil
Vitamin D nuclear receptor complex 1
Descriptor: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Rochel, N.
Deposit date:2018-02-07
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
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
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

 

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