3AX8

Crystal structure of the human vitamin D receptor ligand binding domain complexed with 15alpha-methoxy-1alpha,25-dihydroxyvitamin D3

Summary for 3AX8

• Entry DOI: 10.2210/pdb3ax8/pdb
• Descriptor: Vitamin D3 receptor, (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol (3 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: 30252.00

Authors

Kakuda, S.,Takimoto-Kamimura, M. (deposition date: 2011-03-30, release date: 2011-10-05, Last modification date: 2023-11-01)

Primary citation

Shindo, K.,Kumagai, G.,Takano, M.,Sawada, D.,Saito, N.,Saito, H.,Kakuda, S.,Takagi, K.,Ochiai, E.,Horie, K.,Takimoto-Kamimura, M.,Ishizuka, S.,Takenouchi, K.,Kittaka, A.
New C15-substituted active vitamin D3
Org.Lett., 13:2852-2855, 2011

PubMed Abstract: C15-Substituted 1α,25-dihydroxyvitamin D(3) analogs were synthesized for the first time to investigate the effects of the modified CD-ring on biological activity concerning the agonistic positioning of helix-3 and helix-12 of the vitamin D receptor (VDR). X-ray cocrystallographic analysis proved that 0.6 Å shifts of the CD-ring and shrinking of the side chain were necessary to maintain the position of the 25-hydroxy group for proper interaction with helix-12. The 15-hydroxy-16-ene derivative showed higher binding affinity for hVDR than the natural hormone.

PubMed: 21539305
DOI: 10.1021/ol200828s

Experimental method

X-RAY DIFFRACTION (2.6 Å)