Putative hAPN receptor binding sites in SARS_CoV spike protein.

Yu, Xiao-Jing; Luo, Cheng; Lin, Jian-Cheng; Hao, Pei; He, You-Yu; Guo, Zong-Ming; Qin, Lei; Su, Jiong; Liu, Bo-Shu; Huang, Yin; Nan, Peng; Li, Chuan-Song; Xiong, Bin; Luo, Xiao-Min; Zhao, Guo-Ping; Pei, Gang; Chen, Kai-Xian; Shen, Xu; Shen, Jian-Hua; Zou, Jian-Ping; He, Wei-Zhong; Shi, Tie-Liu; Zhong, Yang; Jiang, Hua-Liang; Li, Yi-Xue

AIM To obtain the information of ligand-receptor binding between the S protein of SARS-CoV and CD13, identify the possible interacting domains or motifs related to binding sites, and provide clues for studying the functions of SARS proteins and designing anti-SARS drugs and vaccines. METHODS On the basis of comparative genomics, the homology search, phylogenetic analyses, and multi-sequence alignment were used to predict CD13 related interacting domains and binding sites in the S protein of SARS-CoV. Molecular modeling and docking simulation methods were employed to address the interaction feature between CD13 and S protein of SARS-CoV in validating the bioinformatics predictions. RESULTS Possible binding sites in the SARS-CoV S protein to CD13 have been mapped out by using bioinformatics analysis tools. The binding for one protein-protein interaction pair (D757-R761 motif of the SARS-CoV S protein to P585-A653 domain of CD13) has been simulated by molecular modeling and docking simulation methods. CONCLUSION CD13 may be a possible receptor of the SARS-CoV S protein, which may be associated with the SARS infection. This study also provides a possible strategy for mapping the possible binding receptors of the proteins in a genome.