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Prediction of antigenic determinants of trichosanthin by molecular modeling

Cell Research 1996年第2期6卷 93-100页

作者： HE YONG NING ZONG XIANG XIA YIN WANG YONG YONG JI MING YEH (Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China)( Shanghai Institute of Cell Biology, Chinese Academy of Sciences, Shanghai 200031, China)(Corresp Shanghai Institute of Cell Biology Chinese Academy of Sciences Shanghai 200031 China

The antigenic determinants of trichosanthin were predicted by molecular modeling. First, the threedimensional structure model of the antigen-binding fragment of anti-trichosanthin immunoglobulin E was built on the basis of its amino-acid sequence and the known three-dimensional structure of an antibody with similar sequence. Secondly, the preferable antigen-antibody interactions were obtained based on the known three-dimensional structure of trichosanthin and of the hypervariable regions of anti-trichosanthin immunoglobulin E. Two regions in the molecular surface of trichosanthin were found to form extensive interactions with the hypervariable regions of the antibody and have been predicted to be the possible antigenic determinants: one is composed of two polypeptide segments, Ile201-Glu210 and Ile225-Asp229, which are close to each other in the three-dimensional structure; and the other is the segment Lys173-Thr178. The former region seems to be the more reasonable antigenic determinant than the latter one.

关键词： antigenic determinants trichosanthin anti-trichosanthin immunoglobulin E molecular modeling

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Structural analysis and molecular modeling of twoantitrichosanthin IgE clones from phage antibody library

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Cell Research 1997年第2期7卷 171-178页

作者： LI ZONG DONG YU REN YUAN MING YEHI(Shanghai Institute of Cell Biology, Chinese Academy ofSciences, Shanghai 200031, China) Shanghai Institute of Cell Biology Chinese Academy of Sciences Shanghai 200031 China

Recently we constructed a murine IgE phage surfacedisplay library and screened out two IgE (Fab) cloneswith specific binding activity to Trichosanthin (TCS). Inthis work, the Vε and Vκ genes of the two clones weresequenced and their putative germline gene usages werestudied. On the basis of the known 3D structure of Trichosanthin and antibody, molecular modeling was carriedout to study the antigen-antibody interaction. The possible antigenic determinant sites on the surface of TCSrecognized by both the clones were analyzed, and the reaction forces between TCS and two Fab fragments werealso analyzed respectively.

关键词： Anti-Trichosanthin IgE molecular modeling phage surface display library antigenic determinants

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