jp402442p_si_001.pdf (132.36 kB)
Energy Evaluation of β‑Strand Packing in a Fibril-Forming SH3 Domain
journal contribution
posted on 2016-02-18, 13:40 authored by Sichun Yang, Krishnakumar M. Ravikumar, Herbert LevineWe
examine the energetics of β-strand packing in a fibril-forming
SH3 domain using a simple sequence-based energy model. First, we describe
this packing energy function and then apply it to three model systems:
Aβ, HET-s prion, and SH3 domain. The packing results of Aβ
and HET-s are compared to and are consistent with available experimental
and computational results. Moreover, our results show that a native
β-strand in SH3 is strongly disfavored to pack with any other
strand, in accord with recent NMR data. Finally, based on packing
energy calculations, several SH3 models of β-strand packing
are proposed that fit well with known electron microscopy maps.