NMR Solution Structure of a Chymotrypsin Inhibitor from the Taiwan Cobra Naja naja atra
Abstract
:1. Introduction
2. Results and Discussion
2.1. Chemical Shift Assignment
2.2. Structure Determination and Solution Structure of NaCl
NOE distance restraints: | |
---|---|
Number | 1075 |
Intraresidual, |i – j| = 0 | 121 |
Sequential, |i – j| = 1 | 324 |
Medium range, 1 < |i – j| < 5 | 253 |
Long range, |i – j| >= 5 | 377 |
Maximal violation | 0.10 ± 0.01 Å |
Torsion angle restraints (ϕ/ψ): | |
Number | 75 |
Maximal violation | 2.94 ± 0.87° |
Final CYANA target function value | 2.61 ± 1.61 Å2 |
AMBER energy | −2208 ± 50 kcal/mol |
RMSDs from ideal geometry: | |
Bond lengths | 0.015 ± 0.001 Å |
Bond angles | 1.93 ± 0.04° |
RMSD to mean coordinates of residues 1–57: | |
Backbone atoms N, Cα, C' | 0.37 ± 0.08Å |
All heavy atoms | 0.73 ± 0.08Å |
PROCHECK Ramachandran plot statistics: | |
Most favorable regions | 78.5% |
Additional allowed regions | 21.5% |
Generously allowed regions | 0.0% |
Disallowed regions | 0.0% |
3. Experimental
3.1. Sample Preparation
3.2. NMR Measurements
3.3. Structure Calculation
4. Conclusions
Acknowledgments
Conflicts of Interest
References
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Lin, Y.-J.; Ikeya, T.; Güntert, P.; Chang, L.-S. NMR Solution Structure of a Chymotrypsin Inhibitor from the Taiwan Cobra Naja naja atra. Molecules 2013, 18, 8906-8918. https://doi.org/10.3390/molecules18088906
Lin Y-J, Ikeya T, Güntert P, Chang L-S. NMR Solution Structure of a Chymotrypsin Inhibitor from the Taiwan Cobra Naja naja atra. Molecules. 2013; 18(8):8906-8918. https://doi.org/10.3390/molecules18088906
Chicago/Turabian StyleLin, Yi-Jan, Teppei Ikeya, Peter Güntert, and Long-Sen Chang. 2013. "NMR Solution Structure of a Chymotrypsin Inhibitor from the Taiwan Cobra Naja naja atra" Molecules 18, no. 8: 8906-8918. https://doi.org/10.3390/molecules18088906