The study of solution conformation of allatostatins by 2-D NMR and molecular modeling
The study of solution conformation of allatostatins by 2-D NMR and molecular modeling
复制标题
DOI：
10.1016/j.bbapap.2005.10.010
复制
发表时间：
2006-01-01
影响因子：
3.2
通讯作者：
Yang, XL
中科院分区：
文献类型：
--
作者：
Kai, ZP;Ling, Y;Yang, XL
已经从各种昆虫中分离出70多种allatostatin，并且对其活性构象的测定很有兴趣。我们合成了Dippu-AST 1（最初从蟑螂Blattella germanica中分离得到），并通过二维NMR和分子模拟研究了它在溶液中的构象。Dippu-AST 1属于蟑螂型AST，其具有Y/FXFGL-NH 2作为共同的C-末端序列。我们发现Dippu-AST 1在DMSO中形成I型β-转角构象。我们还用分子动力学方法研究了Dippu-AST 1和六种蟑螂型allatostatin在水中的构象。当共有序列Y/FXFGL-NH 2中的X氨基酸是Ala或Ser时，allatostatin可以形成典型的II型β-转角。如果X是侧链含有羰基的Asp或Asn，则allatostatin可以形成I、I'或IV型β-转角构象;如果X是Gly，则采用更接近的γ-转角构象。我们的研究表明，转构象是普遍存在的蟑螂型allatostatin。(c)2005 Elsevier B. V.保留所有权利。
More than 70 allatostatins have been isolated from various insects and there is interest in the determination of their active conformation. We have synthesized Dippu-AST 1 (originally isolated from the cockroach Blattella germanica) and studied its conformation in solution by 2-D NMR and molecular modeling. Dippu-AST 1 belongs to the cockroach-type ASTs that have Y/FXFGL-NH2 as the common C-terminal sequence. We found that Dippu-AST 1 forms a type I' beta-turn conformation in DMSO. We also studied the conformations of Dippu-AST 1 and six cockroach-type allatostatins in water using the molecular dynamics method. When the X amino acid in the consensus sequence Y/FXFGL-NH2 is Ala or Ser, the allatostatin can form a typical type II beta-turn. If the X is Asp or Asn whose side chain contains a carbonyl, the allatostatin can form a type I, I' or IV beta-turn conformation; if the X is Gly, a closer gamma-turn is adopted. Our study indicates that the turn conformation is ubiquitous in cockroach-type allatostatins. (c) 2005 Elsevier B.V. All rights reserved.