血型A抗原模拟肽表位分析

曹奎杰; 汤兆明; 方敏; 胡丽华

血型A抗原模拟肽表位分析

- 1. 华中科技大学同济医学院附属协和医院输血科(武汉, 430022);
- 2. 华中科技大学同济医学院附属协和医院检验科
基金项目:
国家自然科学基金资助（No：30972820）

详细信息

通讯作者: 胡丽华,E-mail:zhaom_tang@hust.edu.cn

中图分类号: R457.11

收稿日期: 2012-12-12

Epitope analysis of peptide mimic of blood group A antigen

- 1. Department of Transfusion Medicine, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, 430022, China;
- 2. Department of Laboratory Medicine, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology

More Information

Corresponding author: HU Lihua, E-mail: zhaom_tang@hust.edu.cn

Received Date: 12 December 2012

摘要

摘要: 目的：通过计算机辅助的氨基酸定点突变及分子对接研究血型A抗原模拟多肽（EYWYCGMNRTGC）中关键的氨基酸残基。方法：通过在线服务器PEP-FOLD构建丙氨酸突变后多肽的三维结构，通过软件Autodock Vina将多肽与血型A抗体（PDB：1jv5）进行对接，计算亲和力，通过分析亲和力的变化确定模拟多肽中的关键氨基酸残基。结果：肽EYWYCGMNRTGC与1jv5的对接最小自由能为-6.3 kcal/mol，其中E1、W3、T10、C12经丙氨酸替换后与1jv5的亲和自由能分别增加为-6.1 kcal/mol、-5.4 kcal/mol、-6.0 kcal/mol、-6.1 kcal/mol。结论：血型A抗原模拟肽EYWYCGMNRTGC中的关键氨基酸可能是E1、W3、T10、C12。
- 血型A抗原 /
- 模拟多肽 /
- 计算机辅助分子对接
Abstract: Objective: To investigate the key amino acids of peptide mimic(EYWYCGMNRTGC) of blood group A by computer aided molecular docking.Method: The peptide were substituted by alanine one by one. Web server of PEP-FOLD was used to construct the 3D structures of the original and substituted peptides. Autodock Vina software was used to predict the interaction between these peptides and monoclonal anti-A(PDB:1jv5).The affinity value were calculate by this software.Result: The interaction between peptide and 1jv5 had the lowest energy of -6.3 kcal/mol. After substitution of E1,W3,T10 and C12 by alanine,the energy increased to -6.1 kcal/mol,-5.4 kcal/mol,-6.0 kcal/mol and -6.1 kcal/mol respectively.Conclusion: The key amino acids in peptide EYWYCGMNRTGC are E1,W3,T10 and C12.
- blood group A antigen /
- peptide mimics /
- computer aided molecular dock

HTML全文

参考文献(9)

[1]	GERSHONI J M,ROITBURD-BERMAN A,SIMAN-TOV D D,et al.Epitope mapping:the first step in developing epitope-based vaccines[J].Bio Drugs,2007,21:145-156.
[2]	汤兆明,胡丽华,李一荣,等.应用噬菌体展示技术筛选血型A抗原表位的模拟多肽[J].中华检验医学杂志,2008,31(4):440-445.
[3]	MAUPETIT J,DERREUMAUX P,TUFF-ERY P.PEP-FOLD:an online resource for de novo peptide structure prediction[J].Nucleic Acids Res,2009,37:W498-503.
[4]	THEVENET P,SHEN Y,MAUPETIT J,et al.PEP-FOLD:an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides[J].Nucleic Acids Res,2012,40:W288-293.
[5]	AKHOON B A,GUPTA S K,VERMA V,et al.In silico designing and optimization of anti-breast cancer antibody mimetic oligopeptide targeting HER-2 in women[J].J Mol Graph Model,2010,28:664-669.
[6]	CLARK R D,STRIZHEV A,LEONARD J M,et al.Consensus scoring for ligand/protein interactions[J].J Mol Graph Model,2002,20:281-295.
[7]	TROTT O,OLSON A J.AutoDock Vina:improving the speed and accuracy of docking with a new scoring function,efficient optimization,and multithreading[J].J Comput Chem,2010,31:455-461.
[8]	CHANG M W,AYENI C,BREUER S,et al.Virtual screening for HIV protease inhibitors:a comparison of AutoDock 4 and Vina[J].PLoS One,2010,5:e11955-e11955.
[9]	汤兆明,王琳,胡丽华.血型A抗原模拟多肽与抗A抗体的分子对接[J].临床血液学杂志:输血与检验,2010,23(10):577-579.