Temperature-Dependent Conformational Properties of Human Neuronal Calcium Sensor-1 Protein Revealed by All-Atom Simulations

Yuzhen Zhu, Buyong Ma, Ruxi Qi, Ruth Nussinov, Qingwen Zhang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Neuronal calcium sensor-1 (NCS-1) protein has orthologues from Saccharomyces cerevisiae to human with highly conserved amino acid sequences. NCS-1 is an important factor controlling the animal's response to temperature change. This leads us to investigate the temperature effects on the conformational dynamics of human NCS-1 at 310 and 316 K by all-atom molecular dynamics (MD) simulations and dynamic community network analysis. Four independent 500 ns MD simulations show that secondary structure content at 316 K is similar to that at 310 K, whereas the global protein structure is expanded. Loop 3 (L3) adopts an extended state occuping the hydrophobic crevice, and the number of suboptimal communication paths between residue D176 and V190 is reduced at 316 K. The dynamic community network analysis suggests that the interdomain correlation is weakened, and the intradomain coupling is strengthened at 316 K. The elevated temperature reduces the number of the salt bridges, especially in C-domain. This study suggests that the elevated temperature affects the conformational dynamics of human NCS-1 protein. Comparison of the structural dynamics of R102Q mutant and Δ176-190 truncated NCS-1 suggests that the structural and dynamical response of NCS-1 protein to elevated temperature may be one of its intrinsic functional properties.

Original languageEnglish
Pages (from-to)3551-3559
Number of pages9
JournalJournal of Physical Chemistry B
Issue number14
StatePublished - 28 Apr 2016


FundersFunder number
National Institutes of HealthHHSN261200800001E
National Cancer InstituteZIABC010441, ZIABC010440
Shanghai University of SportT710, yjscx2015003


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