[16p-PB02-1~15] 12.6 Nanobiotechnology

[16p-PB02-15] Analyses based on MM-MD/FMO collaborative calculation on the complex of influenza virus hemagglutinin and Fab antibody (PDB-ID: 1KEN)

〇Shun Kitahara¹, Kazuki Akisawa¹, Koji Okuwaki¹, Hideo Doi¹, Eiji Yamamoto², Yoshinori Hirano², Kenji Yasuoka², Yoshiharu Mori³, Shigenori Tanaka³, Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.Keio Univ., 3.Kobe Univ, 4.Univ. Tokyo)

Keywords:Avian influenza virus, MD-FMO linked calculation, Interaction analysis

A complex consisting of influenza virus HA trimer and two Fab antibodies (PDB-ID=1KEN) has been analyzed by using MD-FMO combinative calculations. As in the case of the HA monomer-Fab complex (1EO8) presented at the 2021 autumn meeting, we identified several crucial residues in protein-protein interactions, based on the CP decomposition. In the present 1KEN system, the role of hydrogen bonding is more substantial, in comparison with the previous case of 1EO8 where salt-bridge-like interactions by charged residue pairs are dominative, probably reflecting the difference in the spatial arrangement of HA and Fab.