Structure-based Ligand Screening and Design for Aminoacyl-tRNA Synthetase Inhibitors

Structure-based Ligand Screening and Design for Aminoacyl-tRNA Synthetase Inhibitors

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Determining the significant differences between protein binding sites is key to designing drugs that are selective to one protein relative to another. Here, an approach is presented, based on SLIDE's calculation of points at which ligand atoms can make chemically favorable interactions with the protein, to automatically compare binding sites and identify their significant similarities and differences with respect to favored ligand interactions. Application of this method to Brugia AsnRS and a set of ATP-binding proteins reveals novel chemical and steric differences in their binding sites which can guide future structure-based drug design efforts against the parasite.A dense template generated by SLIDE finely samples the protein binding site surface and hence leads to a better representation of the chemistry ... The binding site limits (and hence the template volume) are user-defined by creating a 3D box.


Title:Structure-based Ligand Screening and Design for Aminoacyl-tRNA Synthetase Inhibitors
Author:
Publisher:ProQuest - 2007
ISBN-13:

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