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

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

doi:10.1016/S0022-5193(86)80055-8

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

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

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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 language	English (US)
Pages (from-to)	107-124
Number of pages	18
Journal	Journal of Theoretical Biology
Volume	119
Issue number	1
DOIs	https://doi.org/10.1016/S0022-5193(86)80055-8
State	Published - 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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10.1016/S0022-5193(86)80055-8

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@article{48997433fe9e4f30b31c8dbc2b65edee,

title = "Computer aided prediction and evaluation of the tertiary structure for rat elastase II",

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 {\AA}, RMS) shows a close similarity to the final predicted model of rat pancreatic elastase II (0·03-0·14 {\AA}, RMS).",

author = "Carlson, {Gail M.} and MacDonald, {Raymond J.} and Meyer, {Edgar F.}",

note = "Funding Information: We thank Gregory M. Cole for instruction in the use of applicable programs and enlightening discussions; Stanley M. Swanson for helpful suggestions concerning adaption of programs to the particular needs of this project; Leonard G. Presta for assistance in modelling of interactions of protein and substrate; and particularly Effie Huber-Buser and Peter Huber for assisting us in the evaluation of results. This research was supported by the Robert A. Welch Foundation Grant A328 and the Office of Naval Research (E.F.M.) and by NIH Grant GM31689 (R.J.M.).",

year = "1986",

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doi = "10.1016/S0022-5193(86)80055-8",

language = "English (US)",

volume = "119",

pages = "107--124",

journal = "Journal of Theoretical Biology",

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T1 - Computer aided prediction and evaluation of the tertiary structure for rat elastase II

AU - Carlson, Gail M.

AU - MacDonald, Raymond J.

AU - Meyer, Edgar F.

N1 - Funding Information: We thank Gregory M. Cole for instruction in the use of applicable programs and enlightening discussions; Stanley M. Swanson for helpful suggestions concerning adaption of programs to the particular needs of this project; Leonard G. Presta for assistance in modelling of interactions of protein and substrate; and particularly Effie Huber-Buser and Peter Huber for assisting us in the evaluation of results. This research was supported by the Robert A. Welch Foundation Grant A328 and the Office of Naval Research (E.F.M.) and by NIH Grant GM31689 (R.J.M.).

PY - 1986/3/7

Y1 - 1986/3/7

N2 - 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).

AB - 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).

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JF - Journal of Theoretical Biology

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

Abstract

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