A modular perspective of protein structures: application to fragment based loop modeling

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Abstract

Proteins can be decomposed into supersecondary structure modules. We used a generic definition of supersecondary structure elements, so-called Smotifs, which are composed of two flanking regular secondary structures connected by a loop, to explore the evolution and current variety of structure building blocks. Here, we discuss recent observations about the saturation of Smotif geometries in protein structures and how it opens new avenues in protein structure modeling and design. As a first application of these observations we describe our loop conformation modeling algorithm, ArchPred that takes advantage of Smotifs classification. In this application, instead of focusing on specific loop properties the method narrows down possible template conformations in other, often not homologous structures, by identifying the most likely supersecondary structure environment that cradles the loop. Beyond identifying the correct starting supersecondary structure geometry, it takes into account information of fit of anchor residues, sterical clashes, match of predicted and observed dihedral angle preferences, and local sequence signal.
Original languageEnglish
Title of host publicationProtein Supersecondary Structures
EditorsAlexander E. Kister
PublisherSpringer Nature
Pages141-158
Number of pages18
Volume932
ISBN (Electronic)978-1-62703-065-6
ISBN (Print)978-1-62703-064-9
DOIs
Publication statusPublished - 2013

Publication series

NameMethods in Molecular Biology
Volume932
ISSN (Print)1064-3745

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