Effects of Mg2+ on the binding of the CREB/CRE complex: Full-atom molecular dynamics simulations
Mao Song, Wang Shuai, Deng Haiyou †, Yi Ming ‡
       

The variation of the width of the major and minor groove in the DNA. (a) The difference in the major groove width of each base. (b) The difference in the minor groove width of each base; we take the CREB/CRE complex without the Mg2+ ion as control. (c) The change in the major groove width of base G9–G30. (d) The change of the distances between the N atoms of LYS117 and LYS62, LYS117 and ARG59, LYS62 and LYS117. The number in the brackets is the distance of CREB/CRE complex without the Mg2+ ion. The number above the brackets is the distance of CREB/CRE complex with the Mg2+ ion.