3WWR

Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1-((((1S,2R,6R,Z)-2,6-dihydroxy-4-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-3-methylenecyclohexyl)oxy)methyl)cyclopropanecarbonitrile

Summary for 3WWR

• Entry DOI: 10.2210/pdb3wwr/pdb
• Related: 4PA2
• Descriptor: Vitamin D3 receptor, 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile (2 entities in total)
• Functional Keywords: hormone receptor, transcription
• Biological source: Homo sapiens (human); More
• Cellular location: Nucleus: P11473
• Total number of polymer chains: 1
• Total formula weight: 30317.08

Authors

Kakuda, S.,Takimoto-Kamimura, M. (deposition date: 2014-06-27, release date: 2014-12-31, Last modification date: 2023-11-08)

Primary citation

Saitoh, H.,Watanabe, H.,Kakuda, S.,Takimoto-Kamimura, M.,Takagi, K.,Takeuchi, A.,Takenouchi, K.
Synthesis and biological activities of vitamin D3 derivatives with cyanoalkyl side chain at C-2 position.
J.Steroid Biochem.Mol.Biol., 148:27-30, 2015

PubMed Abstract: We synthesized and evaluated novel vitamin D3 derivatives with cyanoalkyl side chain at C-2 position on the basis of our previous research for 2α side chain which bears nitrogen atom-containing functional group. Through a study of X-ray co-crystal structures of human VDR and compound 3, we demonstrated that the 2α alkyl side chain in compound 3 shows a novel interaction in the complex of hVDR-LBD and ligand. This article is part of a Special Issue entitled '17th Vitamin D Workshop'.

PubMed: 25500068
DOI: 10.1016/j.jsbmb.2014.12.004

Experimental method

X-RAY DIFFRACTION (3.18 Å)