Direct soaking of protein crystals with small-molecule fragments grouped into complementary clusters is a useful technique when assessing the potential of a new crystal system to support structure-guided drug discovery. It provides a robustness check prior to any extensive crystal screening, a double check for assay binding cutoffs and structural data for binding pockets that may or may not be picked out in assay measurements. The structural output from this technique for three novel fragment molecules identified to bind to the antibacterial target Acinetobacter baumannii undecaprenyl pyrophosphate synthase are reported, and the different physicochemical requirements of a successful antibiotic are compared with traditional medicines.

中文翻译：

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通过X射线晶体学对来自鲍曼不动杆菌的抗菌靶十一碳烯基焦磷酸合酶的鸡尾酒片段筛选。

当评估一个新的晶体系统支持结构指导的药物发现的潜力时，将具有小分子片段的蛋白质晶体直接浸泡在互补簇中是一种有用的技术。它可以在进行任何广泛的晶体筛选之前提供耐用性检查，可以进行化验结合截止点的双重检查，还可以对化验测量中可能选出或未选出的结合袋进行结构数据检查。报道了该技术的结构输出，该结构输出用于鉴定与抗菌靶标鲍曼不动杆菌十一碳二烯基焦磷酸合酶结合的三个新型片段分子，并将成功的抗生素的不同理化要求与传统药物进行了比较。