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Title
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Homonuclear three-dimensional NOE-NOE nuclear magnetic resonance/spectra for structure determination of proteins in solution.
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Authors
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J.Habazettl,
M.Schleicher,
J.Otlewski,
T.A.Holak.
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Ref.
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J Mol Biol, 1992,
228,
156-169.
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PubMed id
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Abstract
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The solution structures of two proteins (CMTI-I, a trypsin inhibitor from
Cucurbita maxima, and hisactophilin, an actin binding protein of 118 amino
acids) have been determined based on the NOE data derived solely from the
homonuclear 3D NOE-NOE magnetic resonance spectroscopy. Two different approaches
for extraction of the structural information from the 3D NOE-NOE experiment were
tested. One approach was based on the transformation of the 3D intensities into
distance constraints. In the second, and more robust approach, the 3D NOE
intensities were used directly in structure calculations, without the need to
transform them into distance constraints. A new 2D potential function
representing the 3D NOE-NOE intensity was developed and used in the simulated
annealing protocol. For CMTI-I, a comparison between structures determined with
the 3D NOE-NOE method and various 2D NOE approaches was carried out. The 3D data
set allowed better definition of the structures than was previously possible
with the 2D NOE procedures that used the isolated two-spin approximation to
derive distance information.
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