AN EXAMPLE OF TEMPLATE BASED PROTEIN STRUCTURE MODELING BY GLOBAL OPTIMIZATION

Abstract

CASP (Critical Assessment of protein Structure Prediction) is a community-wide experiment for protein structure prediction taking place every two years since 1994. In CASP11 held in 2014, according to the official CASP11 assessment, our method named `nns' was ranked as the second best server method based on models ranked as first out of 81 targets. In `nns', we applied the powerful global optimization method of conformational space annealing to three stages of optimization, including multiple sequence-structure alignment, three-dimensional (3D) chain building, and side-chain remodeling. For the fold recognition, a new alignment method called CRFalign was used. The good performance of the nns server method is attributed to the successful fold recognition carried out by combined methods including CRFalign, and the current modeling formulation incorporating accurate structural aspects collected from multiple templates. In this article, we provide a successful example of `nns' predictions for T0776, for which all details of intermediate modeling data are provided.