Validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from NMR data
Abstract A new method for the analysis of NMR data in terms of the solution structure of proteins has been developed. The method consists of two steps: first systematic search of the conformational space to define the region allowed by the initial set of experimental constraints, and second, the nar...
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crwiley:10.1002/prot.340020409 2024-06-02T08:14:53+00:00 Validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from NMR data Lichtarge, Olivier Cornelius, Craig W. Buchanan, Bruce G. Jardetzky, Oleg 1987 http://dx.doi.org/10.1002/prot.340020409 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fprot.340020409 https://onlinelibrary.wiley.com/doi/pdf/10.1002/prot.340020409 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Proteins: Structure, Function, and Bioinformatics volume 2, issue 4, page 340-358 ISSN 0887-3585 1097-0134 journal-article 1987 crwiley https://doi.org/10.1002/prot.340020409 2024-05-03T11:31:21Z Abstract A new method for the analysis of NMR data in terms of the solution structure of proteins has been developed. The method consists of two steps: first systematic search of the conformational space to define the region allowed by the initial set of experimental constraints, and second, the narrowing of this region by the introduction of aaditional constraint and optional refinement procedures. The search of the conformational space is guided by heuristics to make it computationally feasible. The method is therfore called the heuristic refinement method and is coded in an expert system called PROTEAN. The paper describe the validation of the first step of the method using an artificial NMR data set generated from the known crystal structure of sperm whale carbon monoxymyoglodin. It is shown that the initial search procedure yields a low‐resolution structure of the myoglobin molecule, accurately reproducing its main topological features, and that the precision of the structure depend on the quality of the intial data set. Article in Journal/Newspaper Sperm whale Wiley Online Library Proteins: Structure, Function, and Bioinformatics 2 4 340 358 |
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Wiley Online Library |
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English |
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Abstract A new method for the analysis of NMR data in terms of the solution structure of proteins has been developed. The method consists of two steps: first systematic search of the conformational space to define the region allowed by the initial set of experimental constraints, and second, the narrowing of this region by the introduction of aaditional constraint and optional refinement procedures. The search of the conformational space is guided by heuristics to make it computationally feasible. The method is therfore called the heuristic refinement method and is coded in an expert system called PROTEAN. The paper describe the validation of the first step of the method using an artificial NMR data set generated from the known crystal structure of sperm whale carbon monoxymyoglodin. It is shown that the initial search procedure yields a low‐resolution structure of the myoglobin molecule, accurately reproducing its main topological features, and that the precision of the structure depend on the quality of the intial data set. |
format |
Article in Journal/Newspaper |
author |
Lichtarge, Olivier Cornelius, Craig W. Buchanan, Bruce G. Jardetzky, Oleg |
spellingShingle |
Lichtarge, Olivier Cornelius, Craig W. Buchanan, Bruce G. Jardetzky, Oleg Validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from NMR data |
author_facet |
Lichtarge, Olivier Cornelius, Craig W. Buchanan, Bruce G. Jardetzky, Oleg |
author_sort |
Lichtarge, Olivier |
title |
Validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from NMR data |
title_short |
Validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from NMR data |
title_full |
Validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from NMR data |
title_fullStr |
Validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from NMR data |
title_full_unstemmed |
Validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from NMR data |
title_sort |
validation of the first step of the heuristic refinement method for the derivation of solution structures of proteins from nmr data |
publisher |
Wiley |
publishDate |
1987 |
url |
http://dx.doi.org/10.1002/prot.340020409 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fprot.340020409 https://onlinelibrary.wiley.com/doi/pdf/10.1002/prot.340020409 |
genre |
Sperm whale |
genre_facet |
Sperm whale |
op_source |
Proteins: Structure, Function, and Bioinformatics volume 2, issue 4, page 340-358 ISSN 0887-3585 1097-0134 |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1002/prot.340020409 |
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Proteins: Structure, Function, and Bioinformatics |
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2 |
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4 |
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340 |
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358 |
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1800738891119984640 |