Crystal and molecular structure of the centrosymmetric meso-valinomycin analogue--cyclo (D-Val-D-Hyi-D-Val-L-Hyi-L-Val-D-Hyi-L-Val-L-Hyi-L-Val-D-Hyi-D-Val-L-Hy i) (C60H102N6O18).
Crystal and molecular structure of the centrosymmetric meso-valinomycin analogue--cyclo (D-Val-D-Hyi-D-Val-L-Hyi-L-Val-D-Hyi-L-Val-L-Hyi-L-Val-D-Hyi-D-Val-L-Hy i) (C60H102N6O18).
复制标题
中心对称内消旋缬氨霉素类似物-环(D-Val-D-Hyi-D-Val-L-Hyi-L-Val-D-Hyi-L-Val-L-Hyi-L-Val)的晶体和分子结构
DOI：
10.1002/bip.360360507
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发表时间：
1995
期刊：
影响因子：
--
通讯作者：
Duax,WL
中科院分区：
文献类型：
--
作者：
Pletnev,VZ;FonarevYuD;Tsygannik,IN;Ivanov,VT;Pletnev,SV;Langs,DA;Duax,WL
用X射线直接法测定了环(D‐Val‐D‐Hyi‐D‐Val‐L‐Hyi‐L‐Val‐D‐Hyi‐L‐Val‐L‐Hyi‐L‐Val‐D‐Hyi‐L‐Val‐L‐Hyi)‐2H2O的晶体结构。晶体(由辛烷/CH_2C_(12)混合物生长)为正交晶系，中心对称空间群Pbca，晶胞参数a=11.458(2)。B=25.613(3)。C=23.691(3)á。Z=4，因此分子位于细胞内的反转中心。在各向异性热运动近似下(允许II原子对FCAL的贡献)，C、N和O原子的原子坐标被修正为标准的R因子值0.081。与美沙林霉素不同的是，研究中的类似物不采用八面体笼状手镯构象。它具有不寻常的中心对称拉长形式，具有两个由NβHCCO 4→1型分子内氢键形成的II型末端DNA-弯折。两个对称性相关的水分子驻留在中心对称脱肽环的细长分子腔中。©1995 John Wiley&Sons，Inc.
The crystal structure of cyclo (D‐Val‐D‐Hyi‐D‐Val‐L‐Hyi‐L‐Val‐D‐Hyi‐L‐Val‐L‐Hyi‐L‐Val‐D‐Hyi‐L‐Val‐L‐Hyi)‐2H2O has been solved by x‐ray direct methods. The crystals (grown from a mixture of octane / CH2C12) are an orthorhombic, centrosymmetric space group Pbca, cell parameters a = 11.458(2). b = 25.613(3). c = 23.691(3) Å. Z = 4; therefore the molecule lies on a center of inversion in the cell. The atomic coordinates for the C, N, and O atoms were refined in the anisotropic thermal motion approximation (allowing for II‐atom contribution to Fcal) to a standard R‐ factor value of 0.081. In contrast to meso‐valinomycin, the analogue under study does not adopt an octahedral cage bracelet conformation. It has an unusual centrosymmetric elongated form with two type II terminal β‐bends formed by NHCO 4 → 1 type intramolecular H bonds. Two symmetry‐related water molecules reside in the elongated molecular cavity of the centrosymmetric depsipeptide ring. © 1995 John Wiley & Sons, Inc.