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Topological frustration and the folding of interleukin-1 beta.

Abstract：

:The cytokine, interleukin-1beta (IL-1beta), adopts a beta-trefoil fold. It is known to be much slower folding than similarly sized proteins, despite having a low contact order. Proteins are sufficiently well designed that their folding is not dominated by local energetic traps. Therefore, protein models that encode only the folded structure and are energetically unfrustrated (Gō-type), can capture the essentials of the folding routes. We investigate the folding thermodynamics of IL-1beta using such a model and molecular dynamics (MD) simulations. We develop an enhanced sampling technique (a modified multicanonical method) to overcome the sampling problem caused by the slow folding. We find that IL-1beta has a broad and high free energy barrier. In addition, the protein fold causes intermediate unfolding and refolding of some native contacts within the protein along the folding trajectory. This "backtracking" occurs around the barrier region. Complex folds like the beta-trefoil fold and functional loops like the beta-bulge of IL-1beta can make some of the configuration space unavailable to the protein and cause topological frustration.

journal_name

J Mol Biol

journal_title

Journal of molecular biology

authors

Gosavi S,Chavez LL,Jennings PA,Onuchic JN

doi

10.1016/j.jmb.2005.11.074

keywords:

subject

Has Abstract

pub_date

2006-03-31 00:00:00

pages

986-96

issue

3

eissn

0022-2836

issn

1089-8638

pii

S0022-2836(05)01510-X

journal_volume

357

pub_type

杂志文章

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