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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Crystal structures of two vancomycin complexes with phosphate and N-AcetylD-Ala. structural comparison between low-affinity and high-affinity ligand complexes of vancomycin
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Crystal structures of two vancomycin complexes with phosphate and N-AcetylD-Ala. structural comparison between low-affinity and high-affinity ligand complexes of vancomycin

机译：两个具有磷酸盐和N-乙酰D-丙氨酸的万古霉素复合物的晶体结构。万古霉素低亲和力和高亲和力配体配合物的结构比较

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摘要

Crystal structures of two vancomycin complexes with phosphate and N-acetylD-Ala (AcDA) were determined. Each complex involves two crystallographically independent vancomycin molecules (V1 and V2) in the asymmetric unit, which form a usually observed back-to-back arranged vancomycin dimer V1V2 with two disaccharide chains packed in a head-to-head manner, but only one of the two ligand-binding sites is occupied. Comparison of the published crystal structures of low-affinity (small in molecular size) ligand complexes of vancomycin with high-affinity (large) ligand complexes reveals that when the high-affinity ligand binds, three structural factors (hydrogen-bonding interactions between the two peptide-backbones and hydrophobic intra-dimer sugarring and ring (face)ring (edge) interactions) work to enhance the stabilization of the back-to-back dimer-interface, an important factor that is believed to promote antibacterial activity. It has also been revealed, by examining the high-affinity ligand complexes (including N-acetylDAlaD-Ala), that sugarligand interaction could cause different affinities of the two halves of the dimer; this is a factor responsible for the failure of the ligand binding to V1 in the AcDA complex. Possible scenarios for the formation of vancomycin complexes with low-affinity as well as high-affinity ligands are presented.
机译：确定了两种具有磷酸盐和N-乙酰基D-丙氨酸（AcDA）的万古霉素复合物的晶体结构。每个复合物在不对称单元中包含两个晶体学上独立的万古霉素分子（V1和V2），形成通常背靠背排列的万古霉素二聚体V1V2，其中两个二糖链以头对头的方式堆积，但只有一个两个配体结合位点被占据。将已发表的万古霉素低亲和力（分子大小）配体配合物与高亲和力（大）配体配合物的晶体结构进行比较，发现当高亲和力配体结合时，三个结构因子（两者之间的氢键相互作用）肽-骨架和疏水性二聚体内部糖环和环（面）环（边缘）相互作用）可增强背靠背二聚体界面的稳定性，据信这是促进抗菌活性的重要因素。通过检查高亲和力配体复合物（包括N-乙酰基DAlaD-Ala），还发现糖配体相互作用可能导致二聚体两半的不同亲和力。这是导致配体与AcDA复合物中的V1结合失败的原因。提出了形成具有低亲和力和高亲和力配体的万古霉素复合物的可能方案。

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