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Solving the first globular protein structure: BUSI IIA
Author(s) -
Williamson Michael P.
Publication year - 2003
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1275
Subject(s) - chemistry , amide , energy minimization , globular protein , observable , nuclear overhauser effect , crystallography , stereochemistry , nuclear magnetic resonance , nuclear magnetic resonance spectroscopy , computational chemistry , organic chemistry , physics , quantum mechanics
BUSI IIA is a 57‐residue protease inhibitor. Building on the previously completed sequential assignment, its secondary structure was determined using regular patterns of nuclear Overhauser effects, J ‐couplings and amide exchange. This was made possible using a number of technical advances, particularly phase‐sensitive two‐dimensional NMR. Its complete tertiary structure was then determined, using distance geometry to calculate the structure. The calculation was based on NMR‐observable parameters only, although in a subsequent appendix to the published paper it was shown that the structure could be markedly improved by energy minimization. Copyright © 2003 John Wiley & Sons, Ltd.