Determining isoleucine side-chain rotamer-sampling in proteins from 13C chemical shift
نویسندگان
چکیده
منابع مشابه
NMR detection of side chain-side chain hydrogen bonding interactions in 13C/15N-labeled proteins.
We describe the direct observation of side chain-side chain hydrogen bonding interactions in proteins with sensitivity-enhanced NMR spectroscopy. Specifically, the remote correlation between the guanidinium nitrogen 15Nepsilon of arginine 71, which serves as the hydrogen donor, and the acceptor carboxylate carbon 13CO2gamma of aspartate 100 in a 12 kDa protein, human FKBP12, is detected via the...
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A major bottleneck in protein structure determination via nuclear magnetic resonance (NMR) is the lengthy and laborious process of assigning resonances and nuclear Overhauser effect (NOE) cross peaks. Recent studies have shown that accurate backbone folds can be determined using sparse NMR data, such as residual dipolar couplings (RDCs) or backbone chemical shifts. This opens a question of whet...
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Appendix 1 briefly reviews the high-resolution protein backbone determination from residual dipolar coupling data. Appendix 2 derives the Hausdorff-based measure for evaluating the matching score between a back-computed NOE pattern and experimental spectra. Appendix 3 briefly reviews the DEE and A* search algorithms. Appendix 4 describes the NMR experimental procedures. Appendix 5 describes the...
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Multiconformation continuum electrostatics (MCCE) explores different conformational degrees of freedom in Monte Carlo calculations of protein residue and ligand pK(a)s. Explicit changes in side chain conformations throughout a titration create a position dependent, heterogeneous dielectric response giving a more accurate picture of coupled ionization and position changes. The MCCE2 methods for ...
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Despite recent improvements in computational methods for protein design, we still lack a quantitative, predictive understanding of the intrinsic probabilities for amino acids to adopt particular side-chain conformations. Surprisingly, this question has remained unsettled for many years, in part because of inconsistent results from different experimental approaches. To explicitly determine the r...
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ژورنال
عنوان ژورنال: Chemical Communications
سال: 2019
ISSN: 1359-7345,1364-548X
DOI: 10.1039/c9cc06496f