De novo Determination of Peptide Structure with Solid-State Magic-Angle Spinning NMR Spectroscopy

The three-dimensional structure of the chemotactic peptide N-formyl-L-Met-L-Leu-L-Phe-OH was determined by using solid-state NMR (SSNMR). The set of SSNMR data consisted of 1613C-15N distances and 18 torsion angle constraints (on 10 angles), recorded from uniformly13C,15N- and15N-labeled samples. Th...

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Published in:Proceedings of the National Academy of Sciences - PNAS 2002-08, Vol.99 (16), p.10260-10265
Main Authors: Rienstra, Chad M., Tucker-Kellogg, Lisa, Jaroniec, Christopher P., Hohwy, Morten, Reif, Bernd, McMahon, Michael T., Tidor, Bruce, Lozano-Pérez, Tomás, Griffin, Robert G.
Format: Article
Language:English
Subjects:
Chemical equilibrium
Chemistry
Conformity
Mathematical minima
Molecular structure
Molecular weight
Molecules
N-Formylmethionine Leucyl-Phenylalanine - chemistry
NMR
Nuclear magnetic resonance
Nuclear Magnetic Resonance, Biomolecular - methods
Peptides
Peptides - chemistry
Physical Sciences
Protein Structure, Tertiary
Simulated annealing
Spectroscopy
Tensors
Wave diffraction
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Summary:The three-dimensional structure of the chemotactic peptide N-formyl-L-Met-L-Leu-L-Phe-OH was determined by using solid-state NMR (SSNMR). The set of SSNMR data consisted of 1613C-15N distances and 18 torsion angle constraints (on 10 angles), recorded from uniformly13C,15N- and15N-labeled samples. The peptide's structure was calculated by means of simulated annealing and a newly developed protocol that ensures that all of conformational space, consistent with the structural constraints, is searched completely. The result is a high-quality structure of a molecule that has thus far not been amenable to single-crystal diffraction studies. The extensions of the SSNMR techniques and computational methods to larger systems appear promising.
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.152346599