Miller M Clarke, Parkin Sean, Fetherston Jacqueline D, Perry Robert D, Demoll Edward
Department of Chemistry, University of Kentucky Lexington, Chemistry-Physics Building, Room 104, Lexington, Kentucky 40506-0055, USA.
J Inorg Biochem. 2006 Sep;100(9):1495-500. doi: 10.1016/j.jinorgbio.2006.04.007. Epub 2006 May 3.
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 P2(1)2(1)2(1) and four distinct molecules per unit cell with cell dimensions of a=11.3271(+/-0.0003)A, b=22.3556(+/-0.0006)A, and c=39.8991(+/-0.0011)A. 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 Delta 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.
鼠疫耶尔森菌产生的铁载体耶尔森菌素（Ybt）已成功以铁配合物形式结晶，并确定了晶体结构。晶体为正交晶系，空间群为P2(1)2(1)2(1)，每个晶胞有四个不同的分子，晶胞参数为a = 11.3271（±0.0003）Å，b = 22.3556（±0.0006）Å，c = 39.8991（±0.0011）Å。铁离子Ybt的晶体结构表明，铁离子以1:1配合物的形式与三个氮电子对和三个带负电荷的氧原子配位，呈扭曲的八面体配位。该分子显示出Δ绝对构型，其手性中心在N2、C9、C10、C12、C13和C19处，构型分别为R、R、R、R、S、S。很少有铁载体的晶体结构得到解析，已解析的那些是简单的异羟肟酸酯和儿茶酚类型，如去铁胺B和土壤杆菌素。据我们所知，这是关于五元杂环铁载体铁晶体结构的首次报道。
