De Novo Determination of Peptide Structure with Solid-state Magic-angle Spinning NMR Spectroscopy

Overview

Journal Proc Natl Acad Sci U S A

Specialty Science

Date 2002 Aug 1

PMID 12149447

Citations 93

Authors

Chad M Rienstra

Lisa Tucker-Kellogg

Christopher P Jaroniec

Morten Hohwy

Bernd Reif

Michael T McMahon

Bruce Tidor

Tomas Lozano-Perez

Robert G Griffin

Affiliations

Soon will be listed here.

Abstract

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 16 (13)C-(15)N distances and 18 torsion angle constraints (on 10 angles), recorded from uniformly (13)C,(15)N- and (15)N-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.

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