PMID: 273217Feb 1, 1978Paper

On the formation of protein tertiary structure on a computer

Proceedings of the National Academy of Sciences of the United States of America
A T Hagler, B Honig


In this paper we carry out computer simulation studies of some of the factors responsible for protein tertiary structure. We show that it is possible to obtain (fold) a compact globular conformation from a sequence of amino acids consisting of only glycines and alanines. Our results indicate that glycines play a central role in stabilizing globular structures by facilitating the formation of turns and by destabilizing helical structures. Using this simple two-amino-acid representation, which serves as a control experiment, we are able to obtain a conformation that resembles the native structure of pancreatic trypsin inhibitor, as closely as any obtained previously in folding studies. However, careful examination reveals that the true chain topology has not been reproduced here or in previous studies. We suggest that the discrepancies between calculated and observed structures are more significant than the similarities. The implications of these results for the validity of models for protein folding, the use of pancreatic trypsin inhibitor in folding studies, and the possible role of glycine in the evolution of protein structure are discussed.


Jan 1, 1977·Angewandte Chemie·G E Schulz
Jan 5, 1977·Journal of Molecular Biology·M G Rossmann, P Argos
Oct 5, 1976·Journal of Molecular Biology·I D KuntzD Kimelman
Apr 1, 1975·Proceedings of the National Academy of Sciences of the United States of America·A W Burgess, H A Scheraga
Oct 1, 1975·Proceedings of the National Academy of Sciences of the United States of America·S Tanaka, H A Scheraga
Jun 1, 1976·Proceedings of the National Academy of Sciences of the United States of America·B HonigC Levinthal
Feb 27, 1975·Nature·M Levitt, A Warshel
Jan 1, 1972·Cold Spring Harbor Symposia on Quantitative Biology·R HuberW Steigemann

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