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TitleCryoEM Structure with ATP Synthase Enables Late-Stage Diversification of Cruentaren A.
Journal, issue, pagesChemistry, Vol. 29, Issue 29, Page e202300262, Year 2023
Publish dateMay 22, 2023
AuthorsXiaozheng Dou / Hui Guo / Terin D'Amico / Leah Abdallah / Chitra Subramanian / Bhargav A Patel / Mark Cohen / John L Rubinstein / Brian S J Blagg /
PubMed AbstractCruentaren A is a natural product that exhibits potent antiproliferative activity against various cancer cell lines, yet its binding site within ATP synthase remained unknown, thus limiting the ...Cruentaren A is a natural product that exhibits potent antiproliferative activity against various cancer cell lines, yet its binding site within ATP synthase remained unknown, thus limiting the development of improved analogues as anticancer agents. Herein, we report the cryogenic electron microscopy (cryoEM) structure of cruentaren A bound to ATP synthase, which allowed the design of new inhibitors through semisynthetic modification. Examples of cruentaren A derivatives include a trans-alkene isomer, which was found to exhibit similar activity to cruentaren A against three cancer cell lines as well as several other analogues that retained potent inhibitory activity. Together, these studies provide a foundation for the generation of cruentaren A derivatives as potential therapeutics for the treatment of cancer.
External linksChemistry / PubMed:36867738 / PubMed Central
MethodsEM (single particle)
Resolution2.9 - 4.5 Å
Structure data

28818

8f2k

EMDB-28818, PDB-8f2k:
Structure of yeast F1-ATPase determined with 100 micromolar cruentaren A
Method: EM (single particle) / Resolution: 2.9 Å

EMDB-28819: Structure of yeast F1-ATPase determined with 25 micromolar cruentaren A
Method: EM (single particle) / Resolution: 4.5 Å

Chemicals

ChemComp-ATP:
ADENOSINE-5'-TRIPHOSPHATE / ATP, energy-carrying molecule*YM / Adenosine triphosphate

ChemComp-MG:
Unknown entry

ChemComp-XBC:
Cruentaren A

Source
  • saccharomyces cerevisiae (brewer's yeast)
KeywordsHYDROLASE / F1-ATPase / ATP Synthase / cruentaren A / drug development

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