Docking study of the precursor peptide of matoparan onto its putative processing enzyme, dipeptidyl peptidase IV: a revisit to molecular ticketing

作者：Jang Soonmin; Chung Tse Yu; Shin Jungho; Lin Kai Lun; Tzen Jason T C; Li Feng Yin^*

来源：Journal of Computer-Aided Molecular Design, 2010, 24(3): 213-224.

DOI：10.1007/s10822-010-9327-7

• Molecular docking
• Replica exchange molecular dynamics (REMD)
• Mastoparan

Stepwise-cleavage process of promastoparans to reach maturity was investigated theoretically by combining ab initio folding and unbounded docking. The comparison between the structures of the promastoparans both before and after docking were examined along with the hydrogen bonding interaction pattern between the dipetidyl peptidase IV (DPPIV) and promastoparans to reveal how the endpoint of this stepwise cleavage is recognized among these promastoparans with highly resemble amino acid sequences. The current approach of folding and docking study provides structural insight on the stepwise cleavage process.

• 出版日期2010-3