FEBS Letters | |
Molecular dynamics simulations revealed Ca2+‐dependent conformational change of Calmodulin | |
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
【 预 览 】
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