The influence of Mg2 coordination on C-13 and N-15 chemical shifts in CKI1(RD) protein domain from experiment and molecular dynamics/density functional theory calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28610%2F16%3A43875261" target="_blank" >RIV/70883521:28610/16:43875261 - isvavai.cz</a>
Result on the web
<a href="http://onlinelibrary.wiley.com/doi/10.1002/prot.25019/abstract;jsessionid=9470182C85F2F0FA6260CD61782AF325.f03t02" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/prot.25019/abstract;jsessionid=9470182C85F2F0FA6260CD61782AF325.f03t02</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/prot.25019" target="_blank" >10.1002/prot.25019</a>
Alternative languages
Result language
angličtina
Original language name
The influence of Mg2 coordination on C-13 and N-15 chemical shifts in CKI1(RD) protein domain from experiment and molecular dynamics/density functional theory calculations
Original language description
Sequence dependence of13C and15N chemical shifts in the receiver domain of CKI1 protein from Arabidopsis thaliana,CKI1RD, and its complexed form, CKI1RD.Mg21, was studied by means of MD/DFT calculations. MD simulations of a 20-nsproduction r un length were performed. Nine explicitly hydrated structures of increasing complexity were explored, up to a40-amino-acid structure. The size of the model necessary depended on the type of nucleus, the type of amino acid and itssequence neighbors, other spatially close amino acids, and the orientation of amino acid NH groups and their surface/inte-r ior position. Using models covering a 10 and a 15 Aoenvironment of Mg21, a semi-quantitative agreement has beenobtained between experiment and theory for the V672I73 sequence. The influence of Mg21binding was described better bythe 15 Aoas compared to the 10 Aomodel. Thirteen chemical shifts were analyzed in terms of the effect of Mg21insertionand geometry preparation. The effect of geometry was significant and opposite in sign to the effect of Mg21binding. Thestrongest individual effects were found for15N of D70, S74, and V68, where the electrostatics dominated; for13Cb of D69and15N of K76, where the influences were equal, and for13Ca of F72 and13Cb of K76, where the geometry adjustmentdominated. A partial correlation between dominant geometry influence and torsion angle shifts upon the coordination hasbeen observed.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CE - Biochemistry
OECD FORD branch
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Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
ISSN
0887-3585
e-ISSN
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Volume of the periodical
84
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
686-699
UT code for WoS article
000374688500011
EID of the result in the Scopus database
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