Insights into the structure of the PmrD protein with molecular dynamics simulations

被引：4

作者：

Tatsis, Vasileios A. ^{[2
]}

Tsoulos, Ioannis G. ^{[3
]}

Krinas, Christos S. ^{[2
]}

Alexopoulos, Charalampos ^{[4
]}

Stavrakoudis, Athanassios ^{[1
]}

机构：

[1] Univ Ioannina, Dept Econ, GR-45110 Ioannina, Greece

[2] Univ W Macedonia, Dept Informat & Telecommun Engn, Kozani, Greece

[3] Technol Educ Inst Epirus, Dept Commun Informat & Management, Arta, Greece

[4] Gen Chem State Lab, Athens 11521, Greece

来源：

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES | 2009年 / 44卷 / 05期

关键词：

beta-Barrel; Computer simulation; Leucine-rich hydrophobic cluster; Molecular dynamics; Polymyxin resistance; PmrD; PEPTIDE; ORIENTATION; SYSTEM; FORCE; EWALD; RGD;

D O I：

10.1016/j.ijbiomac.2009.02.006

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Resistance to cationic antimicrobial peptide polymyxin B from Gram-negative bacteria is accomplished by two-component systems (TCSs), protein complexes PmrA/PmrB and PhoP/PhoQ. PmrD is the first protein identified to mediate the connectivity between two TCSs. The 3D structure of PmrD has been recently solved by NMR and its unique fold was revealed. Here, a molecular dynamics study is presented started from the NMR structure. Numerous hydrophobic and electrostatic interactions were identified to contribute to PmrD's 3D stability. Moreover, the mobility of the five loops that connect the protein's six beta-strands has been explored. Solvent-accessible surface area calculation revealed that a Leucine-rich hydrophobic cluster of the protein stabilized the protein's structure. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：393 / 399

页数：7

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