Molecular Dynamics Calculation and X-ray Crystallographic Study of Interaction mode between Plyamine and Z-DNA

至于从DNA到t-RNA的转录，它知道这很大程度上取决于载体的松弛状态。关于矢量的转位，我们知道它不会在超级线圈状态下发生。虽然超级线圈是用来放松的，但Z-DNA起着重要作用。Z-DNA的结构取决于周围金属离子的种类浓度、多胺的浓度。我们制备了7种聚精氨酸和d(CG)_3的复合晶体，全部结晶成功，得到的数据分辨率非常高，完全达到1.0Å。对多胺、N1-{2-[（2-氨基乙胺）-乙胺]-乙基}-乙烷-1,2-二胺和Z-DNA络合物晶体进行x射线晶体分析，发现两种多胺完全进入Z-DNA的小槽内，Z-DNA得到稳定。通过x射线晶体结构分析，首次明确了两种多胺在室温下与Z-DNA的小凹槽结合的问题。我们制作了存在于生物体中的热胺多胺N1-[3-（3-氨基-丙基）-丙基]-丙烷-1,3-二胺和d(CG)_3的复合晶体，并通过高达10 Å的高分辨率x射线晶体分析表明，该多胺也与Z-DNA的小槽相连。结果表明，d(CG)_3分子的小槽完全由两个热胺分子结合而成。这是x射线晶体结构分析首次明确了天然多胺与Z-DNA在室温下结合的问题。它成功地结晶了长链d(CG)_6的Z-DNA，没有人成功地结晶，我们用SPring-8进行了数据测量，可以收集到1.7 Å分辨率的数据。这是首次对最长的Z-DNA进行x射线晶体结构分析。这可能引入了Z-DNA对超级线圈的松弛机制。因此，我们试图通过x射线晶体结构分析来确定B-Z跃迁的条件。因此，我们利用d（CGCGCGAATTCGCGCG）和稳定Z-DNA的多胺，将d（CGCGCGAATTCGCGCG）与这些多胺络合结晶，制成Z-DNA和B-DNA的组合晶体。根据这些分子，我们成功地进行了分子动力学计算。如果能通过x射线晶体学研究明确其结构，就可以提出B-Z跃迁机制的建议。少

As for the transcription from DNA to t-RNA, it knows that it depends on a state of relaxation of the vector very much. About the transdiption of the vector, it knows that it doesn't happen under the state of super coil. Though a super coil is made to relax, Z-DNA plays a big part. The structure of Z-DNA depends on the kind of the surrounding metal ion concentration, polyamine concentration. We made seven kinds of the complex crystals about polyarnines and d(CG)_3 and succeeded in all the crystallization, and we could get data very expensive resolution up to 1.0Å completely. As a result of x-ray crystallographic analysis of polyamine, N1-{2-[(2-Amino-ethylamino) -ethylamino] -ethyl} -ethane-1,2-diamine and Z-DNA complex crystal, two polyamines went into the minor groove of the Z-DNA completely, and Z-DNA was stabilized.It is the first time to clear the matter that two polyamines combined with the minor groove of Z-DNA at the room temperature by the X-ray crystal structure analysis. We m … More ade the complex crystal of polyamine of thermine N1-[3-(3-Amino-propylamino) -propyl] -propane-1,3-diamine which exists in the living body and d(CG)_3,and as a result of X-ray crystal analysis with a high resolution up to 10 Å, this polyamine connected to the minorgroove of Z-DNA too. It was cleared that two thermine molecules were combined for the minor groove of the d(CG)_3 molecule completely. It is the first time that X-ray crystallographic structural analysis cleared the matter that the natural polyamines combined with Z-DNA at the room temperature. It succeeded in the crystallization of Z-DNA of the long chain d(CG)_6 which nobody succeeded into the crystallization and we did data measurement by SPring-8, and we could collect data up to 1.7 Å resolution. It is the first time that the X-ray crystal structure analysis of the longest Z-DNA could be done. It may introduce the mechanism of relaxation of super coil by Z-DNA. So, we are trying to dear the condition of the B-Z transition by the X-ray crystallographic structure analysis. Therefore using d(CGCGCGAATTCGCGCG) with polyamines which we found stabilize the Z-DNA, we crystallize d(CGCGCGAATTCGCGCG) complexed with these polyamines, and made the combination crystal of Z-DNA and B-DNA. According to these molecules we succeeded in the molecular dynamics calculation. If we can clear the structure by x-ray crystallographic study, we can make the suggestion of B-Z transition mechanism. Less