[9p-W242-1~14] 12.6 Nanobiotechnology

[9p-W242-2] FMO-based analysis on interactions between rubber protein and isoprene chain ω-end

〇Takaya Abe¹, Kouji Okuwaki¹, Yuji Motizuki^1,2, Kaori Fukuzawa^2,3, Hirokazu Sato⁴ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.Hoshi Univ., 4.Bridgestone (Ltd))

Keywords:Natural rubber protein, Isoprene chain, FMO calculations

As a principal factor of strength of natural rubber, the binding between rubber proteins and isoprene chains has attracted considerable attention In this study, we have performed the fragment molecular orbital (FMO) based interaction analysis for a complex formed between natural rubber protein (known as a latex allergen, PDB-id=4HPG) and omega-end of isoprene chain. The interaction energy at the allergen-active site was calculated to as large as -46 kcal/mol, where Glu provided the largest contribution. It was also found that charged residues play important role in stabilization for other binding sites.