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Protein structure determination using a combination of comparative modeling and NMR spectroscopy. Application to the response regulator protein, Spo0F.

Abstract：

:A practical combination of comparative modeling and NMR spectroscopy was used to generate a three-dimensional structure of the response regulator protein, Spo0F. The backbone structure obtained compares to the Spo0F Y13S mutant X-ray structure with an rmsd of 2.0 A. We provide results which suggest that structures obtained by this method are suitable for drug discovery. The results of the GRID and DOCK methods as applied to the model and X-ray structures of Spo0F are remarkably similar and tend to suggest the same design conclusions. This trend is illustrated by these same techniques applied to two experimentally derived structures of the analogous protein, CheY, which exhibit a pairwise rmsdBB on the same order as that found for the two Spo0F structures.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Podlogar BL,Leo GC,McDonnell PA,Loughney DA,Caldwell GW,Barrett JF

doi

10.1021/jm970156i

subject

Has Abstract

pub_date

1997-10-10 00:00:00

pages

3453-5

issue

21

eissn

0022-2623

issn

1520-4804

pii

jm970156i

journal_volume

40

pub_type

杂志文章

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