Presentation Information
[21p-D901-15]Analyses based on MM-MD/FMO collaborative calculation on the complex
of influenza virus hemagglutinin and Fab antibody (PDB-ID: 1KEN) - Part2
〇Shun Kitahara1, Kazuki Akisawa1, Koji Okuwaki1, Hideo Doi1, Eiji Yamamoto2, Yoshinori Hirano2, Kenji Yasuoka2, Yoshiharu Mori3, Shigenori Tanaka3, Yuji Mochizuki1,4 (1.Rikkyo Univ., 2.Keio Univ., 3.Kobe Univ, 4.Univ. Tokyo)
Keywords:
Avian influenza virus,MD-FMO linked calculation,Interaction analysis
We have performed MD-FMO coupled calculations for a complex (PDB ID=1KEN) consisting of an influenza virus hemagglutinin (HA) trimer and a Fab antibody dimer, and analyzed the interaction energy (IFIE) data (including statistical properties) using CP decomposition. In the previous Spring Meeting, we reported the results of the analysis of the interface between HA vs. Fab in 1KEN, and this time we will present the analysis of the intra-complex (HA vs. HA, Fab vs. Fab). Key points of the results include the importance of salt bridges between HA units and the presence of water-mediated hydrogen bonds within the HA trimer.