7OY4

VDR complex of a side-chain hydroxylated derivatives of lithocholic acid

Summary for 7OY4

• Entry DOI: 10.2210/pdb7oy4/pdb
• Descriptor: Vitamin D3 receptor A, Nuclear receptor coactivator 1, (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, ... (4 entities in total)
• Functional Keywords: nuclear recptor, agonist, transcription
• Biological source: Danio rerio (Zebrafish); More
• Total number of polymer chains: 2
• Total formula weight: 36299.49

Authors

Rochel, N. (deposition date: 2021-06-23, release date: 2021-09-01, Last modification date: 2024-01-31)

Primary citation

Gonzalez, C.M.,Gaikwad, S.,Lasanta, G.,Loureiro, J.,Nilsson, N.,Peluso-Iltis, C.,Rochel, N.,Mourino, A.
Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR).
Bioorg.Chem., 115:105202-105202, 2021

PubMed Abstract: A high number of biologically active and low-calcemic secosteroidal ligands of the vitamin D receptor (VDR) have been developed, some of which are already used clinically although with limited success in the treatment of hyperproliferative diseases because the required pharmaceutical dosages induce toxicity. We describe here the in silico design, synthesis, structural analysis and biological evaluation of two novel active lithocholic acid derivatives hydroxylated at the side chain as highly potent inhibitors of atopic dermatitis-relevant keratinocyte inflammation of potential therapeutic interest.

PubMed: 34339974
DOI: 10.1016/j.bioorg.2021.105202

Experimental method

X-RAY DIFFRACTION (2 Å)