Molecular dynamics simulations revealed Ca2+‐dependent conformational change of Calmodulin

FEBS Letters

Komeiji, Yuto¹  Ueno, Yutaka²  Uebayasi, Masami¹ 

[1] IMCB/RICS, National Institute of Advanced Industrial Science and Technology (AIST), Central 6, Tsukuba 305-8566, Japan;NRI/CBRC, National Institute of Advanced Industrial Science and Technology (AIST), Central 6, Tsukuba 305-8566, Japan

关键词: Calmodulin;    Molecular dynamics;    Computer simulation;    Calcium;    Conformation;    PEACH;    GRAPE;    CaM;    calmodulin;    Holo-CaM;    holocalmodulin;    Apo-CaM;    apocalmodulin;    MD;    molecular dynamics;    SAXS;    small angle X-ray scattering;   

DOI  :  10.1016/S0014-5793(02)02853-3

学科分类：生物化学/生物物理

来源: John Wiley & Sons Ltd.

【 摘 要 】

Molecular dynamics simulations were performed to simulate Ca²⁺-dependent conformational change of calmodulin (CaM). Simulations of the fully Ca²⁺-bound form of CaM (Holo-CaM) and the Ca²⁺-free form (Apo-CaM) were performed in solution for 4 ns starting from the X-ray crystal structure of Holo-CaM. A striking difference was observed between the trajectories of Holo-CaM and Apo-CaM: the central helix remained straight in the former but became largely bent in the latter. Also, the flexibility of Apo-CaM was higher than that of Holo-CaM. The results indicated that the bound Ca²⁺ ions harden the structure of CaM.

【 授权许可】

Unknown