X-ray vs. NMR structures as templates for computational protein design.

ABSTRACT: Certain protein-design calculations involve using an experimentally determined high-resolution structure as a template to identify new sequences that can adopt the same fold. This approach has led to the successful design of many novel, well-folded, native-like proteins. Although any atomic-resolution structure can serve as a template in such calculations, most successful designs have used high-resolution crystal structures. Because there are many proteins for which crystal structures are not available, it is of interest whether nuclear magnetic resonance (NMR) templates are also appropriate. We have analyzed differences between using X-ray and NMR templates in side-chain repacking and design calculations. We assembled a database of 29 proteins for which both a high-resolution X-ray struct

SUBMITTER: Schneider M 

PROVIDER: S-EPMC2732408 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature