Exploring key orientations at protein–protein interfaces with small molecule probes

…, A Raghuraman, LM Perez, TR Ioerger…

Index: Raghuraman, Arjun; Ko, Eunhwa; Perez, Lisa M.; Ioerger, Thomas R.; Burgess, Kevin Journal of the American Chemical Society, 2011 , vol. 133, # 32 p. 12350 - 12353

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Citation Number: 17

Abstract

Small molecule probes that selectively perturb protein–protein interactions (PPIs) are pivotal to biomedical science, but their discovery is challenging. We hypothesized that conformational resemblance of semirigid scaffolds expressing amino acid side-chains to PPI- interface regions could guide this process. Consequently, a data mining algorithm was developed to sample huge numbers of PPIs to find ones that match preferred conformers ...