PMID: 11902865Mar 21, 2002Paper

Chi(1) rotamer populations and angles of mobile surface side chains are accurately predicted by a torsion angle database potential of mean force

Journal of the American Chemical Society
G M Clore, J Kuszewski

Abstract

The equilibrium angles and distributions of chi(1) rotamers for mobile surface side chains of the small, 63-residue, B1 domain of protein L have been calculated from the static crystal structure by rigid body/torsion angle simulated annealing using a torsion angle database potential of mean force and compared to those deduced by Monte Carlo analysis of side chain residual dipolar couplings measured in solution. Good agreement between theory and experiment is observed, indicating that for side chains undergoing rotamer averaging that is fast on the chemical shift time scale, the equilibrium angles and distribution of chi(1) rotamers are largely determined by the backbone phi/psi torsion angles.

References

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Citations

Sep 29, 2011·Journal of Biomolecular NMR·Nicolas L FawziG Marius Clore
Aug 7, 2002·Current Opinion in Structural Biology·Roland L Dunbrack
Feb 5, 2003·Journal of Magnetic Resonance·Charles D SchwietersG Marius Clore
Jan 7, 2009·Journal of the American Chemical Society·Benjamin J WylieChad M Rienstra
Oct 5, 2011·Proceedings of the National Academy of Sciences of the United States of America·Benjamin J WylieChad M Rienstra
Mar 25, 2005·The Journal of Biological Chemistry·David C WilliamsG Marius Clore
Apr 5, 2014·Acta Crystallographica. Section D, Biological Crystallography·Karen R M Berntsen, Gert Vriend
Dec 17, 2014·Proceedings of the National Academy of Sciences of the United States of America·Mookyoung HanJeong-Yong Suh
Apr 6, 2005·Methods in Enzymology·Carol A Rohl
Jan 5, 2016·Scientific Reports·Wei LiZhibing Zhang
Apr 14, 2016·Structure·Guillermo A BermejoCharles D Schwieters
Dec 23, 2016·Chembiochem : a European Journal of Chemical Biology·Joseph K VasquezHelen E Blackwell
Jul 28, 2007·Protein Science : a Publication of the Protein Society·Donghan LeeYun-Xing Wang
Mar 30, 2005·The Journal of Biological Chemistry·Klára BriknarováKathryn R Ely
Jun 17, 2020·Nucleic Acids Research·So Young AnJeong-Yong Suh
Jan 26, 2013·Proteins·Claudia C CornilescuFariba M Assadi-Porter
Aug 19, 2020·Nucleic Acids Research·Iktae KimJeong-Yong Suh
Mar 16, 2007·The Journal of Biological Chemistry·Mengli CaiG Marius Clore
Dec 7, 2013·The Journal of Biological Chemistry·Jason M CramerDavid C Williams
Jan 18, 2020·Journal of Biomolecular NMR·Theodoros K KaramanosG Marius Clore
Dec 30, 2020·Proceedings of the National Academy of Sciences of the United States of America·Binhan YuJunji Iwahara

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