Crystal structure of ferric-yersiniabactin, a virulence factor of Yersinia pestis

M. Clarke Miller, Sean Parkin, Jacqueline D. Fetherston, Robert D. Perry, Edward DeMoll

Research output: Contribution to journalArticlepeer-review

45 Scopus citations


Yersiniabactin (Ybt), the siderophore produced by Yersinia pestis, has been crystallized successfully in the ferric complex form and the crystal structure has been determined. The crystals are orthorhombic with a space group of P212121 and four distinct molecules per unit cell with cell dimensions of a = 11.3271(±0.0003) Å, b = 22.3556(±0.0006) Å, and c = 39.8991(±0.0011) Å. The crystal structure of ferric Ybt shows that the ferric ion is coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms with a distorted octahedral coordination. The molecule displays a Δ absolute configuration with chiral centers at N2, C9, C10, C12, C13, and C19 in R, R, R, R, S, S configurations, respectively. Few of the crystal structures of siderophores have been solved, and those which have been are of simple hydroxamate and catechol types such as ferrioxamine B and agrobactin. To our knowledge this is the first report of the ferric crystal structure of 5-member heterocycle siderophore.

Original languageEnglish
Pages (from-to)1495-1500
Number of pages6
JournalJournal of Inorganic Biochemistry
Issue number9
StatePublished - Sep 2006

Bibliographical note

Funding Information:
This work was supported by Public Health Service grant AI33481 to ED, JDF, and RDP from the National Institutes of Health. We would also like to thank Mr. Jeff Withers for his insight and for technical discussions with him.


  • Crystal
  • Siderophore
  • X-ray diffraction
  • Yersinia pestis
  • Yersiniabactin

ASJC Scopus subject areas

  • Biochemistry
  • Inorganic Chemistry


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