Computer simulation of surfactin conformation at a hydrophobic/hydrophilic interface

被引:57
作者
Gallet, X
Deleu, M
Razafindralambo, H
Jacques, P
Thonart, P
Paquot, M
Brasseur, R [1 ]
机构
[1] Univ Gembloux, Fac Sci Agron, Ctr Biophys Mol Numer, B-5030 Gembloux, Belgium
[2] Univ Gembloux, Fac Sci Agron, Unite Chim Biol Ind, B-5030 Gembloux, Belgium
[3] Univ Gembloux, Fac Sci Agron, Unite Bioind, B-5030 Gembloux, Belgium
[4] Ctr Wallon Biol Ind, B-4000 Liege, Belgium
关键词
D O I
10.1021/la980954r
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Using a molecular modeling method, different conformations of surfactin at a hydrophobic/hydrophilic interface are established. Two conformations of the peptide ring (S1 and S2) provided by NMR experiments built with three different aliphatic chains in folded or extended configurations were studied. For the structures including the S2 peptide ring conformation, the theoretical interfacial molecular area corresponds to the experimental limiting area A(0) value obtained with a Langmuir film balance. The peptide ring is positioned in the plane of the interface with the two acidic chains close to each other and protruding in the aqueous phase, and the beta-hydroxy fatty acid chain, folded to interact mainly with the Leu2 side chain and also with the Val4 side chain. This design has the largest calculated molecular area and would correspond to the most stable amphipathic structure representing the surfactin experimental behavior in weak compression.
引用
收藏
页码:2409 / 2413
页数:5
相关论文
共 22 条
[1]   SURFACTIN A CRYSTALLINE PEPTIDELIPID SURFACTANT PRODUCED BY BACILLUS SUBTILIS - ISOLATION CHARACTERIZATION AND ITS INHIBITION OF FIBRIN CLOT FORMATION [J].
ARIMA, K ;
KAKINUMA, A ;
TAMURA, G .
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 1968, 31 (03) :488-&
[2]   NATURE AND PROPERTIES OF A CYTOLYTIC AGENT PRODUCED BY BACILLUS-SUBTILIS [J].
BERNHEIMER, AW ;
AVIGAD, LS .
JOURNAL OF GENERAL MICROBIOLOGY, 1970, 61 :361-+
[3]   SOLUTION 3-DIMENSIONAL STRUCTURE OF SURFACTIN - A CYCLIC LIPOPEPTIDE STUDIED BY H-1-NMR, DISTANCE GEOMETRY, AND MOLECULAR-DYNAMICS [J].
BONMATIN, JM ;
GENEST, M ;
LABBE, H ;
PTAK, M .
BIOPOLYMERS, 1994, 34 (07) :975-986
[4]   CONFORMATIONAL-ANALYSIS OF 6-CIS-LEUKOTRIENE-B4 AND 6-TRANS-LEUKOTRIENE-B4 CALCIUM COMPLEXES [J].
BRASSEUR, R ;
DELEERS, M .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-BIOLOGICAL SCIENCES, 1984, 81 (11) :3370-3374
[5]   CONFORMATIONAL-ANALYSIS OF GRAMICIDIN-GRAMICIDIN INTERACTIONS AT THE AIR-WATER-INTERFACE SUGGESTS THAT GRAMICIDIN AGGREGATES INTO TUBE-LIKE STRUCTURES SIMILAR AS FOUND IN THE GRAMICIDIN-INDUCED HEXAGONAL H-II PHASE [J].
BRASSEUR, R ;
KILLIAN, JA ;
DEKRUIJFF, B ;
RUYSSCHAERT, JM .
BIOCHIMICA ET BIOPHYSICA ACTA, 1987, 903 (01) :11-17
[6]  
BRASSEUR R, 1990, MOL DESCRIPTION BIOL, V1, P203
[7]   Conformational studies of the cyclic L,D-lipopeptide surfactin by Fourier transform infrared spectroscopy [J].
Ferre, G ;
Besson, F ;
Buchet, R .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1997, 53 (04) :623-635
[8]  
GAINES GL, 1966, INSOLUBLE MONOLAYERS, P177
[10]  
IMAI Y, 1971, Journal of Takeda Research Laboratories, V30, P728