Deriving and Using Descriptors of Elementary Functions in Rational Protein Design.

ABSTRACT: The rational design of proteins with desired functions requires a comprehensive description of the functional building blocks. The evolutionary conserved functional units constitute nature's toolbox; however, they are not readily available to protein designers. This study focuses on protein units of subdomain size that possess structural properties and amino acid residues sufficient to carry out elementary reactions in the catalytic mechanisms. The interactions within such elementary functional loops (ELFs) and the interactions with the surrounding protein scaffolds constitute the descriptor of elementary function. The computational approach to deriving descriptors directly from protein sequences and structures and applying them in rational design was implemented in a proof-of-concept DEFI

SUBMITTER: Yin M 

PROVIDER: S-EPMC9581014 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature