Computer aided prediction and evaluation of the tertiary structure for rat elastase II

Gail M. Carlson, Raymond J. MacDonald, Edgar F. Meyer

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Predictive methods have been extended to generate a proposed tertiary structure of rat elastase II on the basis of primary amino acid sequence and structural homologies within the family of mammalian serine proteinases. Force field refinement calculations were used to relax the structure. Structurally conserved molecules of solvation were introduced and the structure was again refined by means of force-field calculations. The resulting structure suggests probable substrate cleavage preferences. An independent statistical analysis of the crystallographically refined structures of serine proteinases (0·01-0·13 Å, RMS) shows a close similarity to the final predicted model of rat pancreatic elastase II (0·03-0·14 Å, RMS).

Original languageEnglish (US)
Pages (from-to)107-124
Number of pages18
JournalJournal of Theoretical Biology
Volume119
Issue number1
DOIs
StatePublished - Mar 7 1986

ASJC Scopus subject areas

  • Statistics and Probability
  • Modeling and Simulation
  • Biochemistry, Genetics and Molecular Biology(all)
  • Immunology and Microbiology(all)
  • Agricultural and Biological Sciences(all)
  • Applied Mathematics

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