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Quantitative comparison of ABC membrane protein type I exporter structures in a standardized way.

Abstract：

:An increasing number of ABC membrane protein structures are determined by cryo-electron microscopy and X-ray crystallography, consequently identifying differences between their conformations has become an arising issue. Therefore, we propose to define standardized measures for ABC Type I exporter structure characterization. We set conformational vectors, conftors, which describe the relative orientation of domains and can highlight structural differences. In addition, continuum electrostatics calculations were performed to characterize the energetics of membrane insertion illuminating functionally crucial regions. In summary, the proposed metrics contribute to deeper understanding of ABC membrane proteins' structural features, structure validation, and analysis of movements observed in a molecular dynamics trajectory. Moreover, the concept of standardized metrics can be applied not only to ABC membrane protein structures (http://conftors.hegelab.org).

journal_name

Comput Struct Biotechnol J

journal_title

Computational and structural biotechnology journal

authors

Csizmadia G,Farkas B,Spagina Z,Tordai H,Hegedűs T

doi

10.1016/j.csbj.2018.10.008

subject

Has Abstract

pub_date

2018-10-18 00:00:00

pages

396-403

issn

2001-0370

pii

S2001-0370(18)30125-9

journal_volume

16

pub_type

杂志文章

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