Journal
FEBS LETTERS
Volume 582, Issue 9, Pages 1355-1361Publisher
WILEY
DOI: 10.1016/j.febslet.2008.03.010
Keywords
Ca2+ dissociation; calmodulin; EF-hand; steered molecular dynamics; conformational change
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We used steered molecular dynamics (SMD) to simulate the process of Ca2+ dissociation from the EF-hand motifs of the C-terminal lobe of calmodulin. Based on an analysis of the pulling forces, the dissociation sequences and the structural changes, we show that the Ca2+- coordinating residues lose their binding to Ca2+ in a stepwise fashion. The two Ca2+ ions dissociate from the two EF-hands simultaneously, with two distinct groups among the five Ca2+- coordinating residues affecting the EF-hand conformational changes differently. These results provide new insights into the effects of Ca2+ on calmodulin conformation, from which a novel sequential mechanism of Ca2+- calmodulin dissociation is proposed. (C) 2008 Published by Elsevier B. V. on behalf of the Federation of European Biochemical Societies.
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