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Determination of protein global folds using backbone residual dipolar coupling and long-range NOE restraints

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Abstract

We report the determination of the global fold of human ubiquitin using protein backbone NMR residual dipolar coupling and long-range nuclear Overhauser effect (NOE) data as conformational restraints. Specifically, by use of a maximum of three backbone residual dipolar couplings per residue (Ni-HN i, Ni-C′i−1, HN i - C′i−1) in two tensor frames and only backbone HN-HN NOEs, a global fold of ubiquitin can be derived with a backbone root-mean-square deviation of 1.4 Å with respect to the crystal structure. This degree of accuracy is more than adequate for use in databases of structural motifs, and suggests a general approach for the determination of protein global folds using conformational restraints derived only from backbone atoms.

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Authors and Affiliations

  1. Astbury Centre for Structural Molecular Biology, School of Biochemistry and Molecular Biology University of Leeds, LS2 9JT, U.K

    Alexander W. Giesen & Steve W. Homans

  2. ProSpect Pharma, 6480 Dobbin Road, Columbia, MD, 21045, U.S.A

    Jonathan Miles Brown

Authors
  1. Alexander W. Giesen
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  2. Steve W. Homans
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  3. Jonathan Miles Brown
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Correspondence to Steve W. Homans.

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Giesen, A.W., Homans, S.W. & Brown, J.M. Determination of protein global folds using backbone residual dipolar coupling and long-range NOE restraints. J Biomol NMR 25, 63–71 (2003). https://doi.org/10.1023/A:1021954812977

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