Extensive simulations of the full-length matrix metalloproteinase-2 enzyme in a prereactive complex with a collagen triple-helical peptide

Biochemistry. 2015 Feb 10;54(5):1243-58. doi: 10.1021/bi501014w. Epub 2015 Jan 28.

Abstract

Collagen hydrolysis catalyzed by matrix metalloproteinases is an important and complex process involved in a variety of physiological and pathological conditions. To contribute to its characterization at the molecular level, herein we analyze three different models for the complex formed between the full-length matrix metalloproteinase-2 (MMP-2) enzyme and a synthetic triple-helical peptide (fTHP-5). The considered MMP-2/fTHP-5 complexes mainly differ in the location of the C-terminal hemopexin-like domain, but in all of them, the middle α-chain of the substrate (B-chain) is placed within the active site groove. We performed extended molecular dynamics (MD) simulations to determine the most likely rearrangements of the MMP-2 domains in response to the presence of the triple helix. The relative stability of the MD models is assessed in terms of molecular mechanics Poisson-Boltzmann calculations and approximate estimations of configurational entropy. In addition, the most significant MMP-2···fTHP-5 interactions at the catalytic and noncatalytic domains are also analyzed to gather some clues about the role of the different domains during collagenolysis.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Collagen / chemistry*
  • Humans
  • Matrix Metalloproteinase 2 / chemistry*
  • Models, Molecular*
  • Multiprotein Complexes / chemistry*
  • Peptides / chemistry*
  • Protein Structure, Quaternary
  • Protein Structure, Secondary
  • Protein Structure, Tertiary

Substances

  • Multiprotein Complexes
  • Peptides
  • Collagen
  • MMP2 protein, human
  • Matrix Metalloproteinase 2