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Phosphorylation of Fibronectin Influences the Structural Stability of the Predicted Interchain Domain.

Abstract：

:As a key player in cell adhesion, the glycoprotein fibronectin is involved in the complex mechanobiology of the extracellular matrix. Although the function of many modules in the fibronectin molecule has already been understood, the structure and biological relevance of the C-terminal cross-linked region (CTXL) still remains unclear. It is known that fibronectin is only phosphorylated in the CTXL domain, but no results have been presented to date, which indicate a biological function based on this phosphorylation. For the first time, we introduce a structural model of the CTXL region in fibronectin, which we obtained by exhaustive replica exchange molecular dynamics simulations (TIGER2hs). The sampling revealed a conformational landscape of the dimerization module, and the global minimum state showed an umbrella-like module body and conspicuous structural region with two feet. We observed that the CTXL foot region exhibits a structural stability in its physiological state, which disappears upon changes in the phosphorylation state. Thus, our in silico studies enabled us to show that the flexibility of the CTXL region is guided by phosphorylation. These results indicate an in vivo function of the CTXL domain in protein binding and cell adhesion, which is controlled by phosphorylation.

journal_name

J Chem Inf Model

journal_title

Journal of chemical information and modeling

authors

Kulke M,Uhrhan M,Geist N,Brüggemann D,Ohler B,Langel W,Köppen S

doi

10.1021/acs.jcim.9b00555

subject

Has Abstract

pub_date

2019-10-28 00:00:00

pages

4383-4392

issue

10

eissn

1549-9596

issn

1549-960X

journal_volume

59

pub_type

杂志文章

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