The Overlap of Small Molecule and Protein Binding Sites within Families of Protein Structures
The Overlap of Small Molecule and Protein Binding Sites within Families of Protein Structures
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DOI：
10.1371/journal.pcbi.1000668
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发表时间：
2010-02-01
影响因子：
4.3
通讯作者：
Sali, Andrej
中科院分区：
文献类型：
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作者：
Davis, Fred P.;Sali, Andrej
蛋白质-蛋白质相互作用是小分子调节的具有挑战性的靶标。在这里，我们提出了一种方法，利用蛋白质复合物的结构覆盖率不断增加，以确定小分子，可能靶向蛋白质相互作用。具体来说，我们确定的配体和蛋白质的结合位点重叠后，同源蛋白质的对齐。在观察到的2，619个结合蛋白质的蛋白质结构家族中，1，028个也结合小分子（250-1000 Da），197个表现出统计学显著性（p
Protein-protein interactions are challenging targets for modulation by small molecules. Here, we propose an approach that harnesses the increasing structural coverage of protein complexes to identify small molecules that may target protein interactions. Specifically, we identify ligand and protein binding sites that overlap upon alignment of homologous proteins. Of the 2,619 protein structure families observed to bind proteins, 1,028 also bind small molecules (250-1000 Da), and 197 exhibit a statistically significant (p