Experimental electron density study of a complex between copper(II) and the antibacterial quinolone family member ciprofloxacin.
Experimental electron density study of a complex between copper(II) and the antibacterial quinolone family member ciprofloxacin.
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铜 (II) 与抗菌喹诺酮家族成员环丙沙星之间复合物的实验电子密度研究。
DOI：
10.1039/b700248c
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发表时间：
2007
影响因子：
4
通讯作者：
D. Hibbs
中科院分区：
文献类型：
--
作者：
J. Overgaard;I. Turel;D. Hibbs
用常规Mo Kalpha辐射在100K下采集的单晶X射线衍射数据，研究了1[Cu(CFX)(H(2)O)(3)]SO4.2H(2)O的1：1铜-CFX(CFX=环丙沙星)络合物的电荷密度.用分子中原子电子密度的拓扑分析方法(AIM)分析了金属-配体(ML)键和氢键(HBs)。除了与三个水分子形成键外，铜原子还与CFX分子两性离子形式一端的两个氧原子结合，形成方形金字塔配位几何图形。目的对实验电子密度的分解表明，铜原子与CFX分子的结合比与水分子的结合更强，这表明后者可以被分离，留下可与例如大分子中心相互作用的反应性的、无水的铜-CFX络合物。目的通过对广泛的氢键模式的分析，发现两性离子CFX的N-端带正电，形成较强的N-H-O氢键，暗示CFX的这一区域可能在活性中心的对接过程中起重要作用。对分离的CFX分子与其金属络合物的分子表面上选定的密度衍生性质的可视化和统计指出了潜在的反应性区域。氟原子的作用是扩大静电势的负区，而氮端是高度正电的，为了分子对接的目的，它愿意提供相对较强的氢键。铜原子被强调为一个潜在的高活性中心，它可能与任何给定的负配体发生强烈的相互作用。
An experimental charge density study of a 1 : 1 complex of Cu-cfx (cfx = ciprofloxacin), 1 [Cu(cfx)(H(2)O)(3)]SO4.2H(2)O, has been performed using single-crystal X-ray diffraction data collected at 100 K using conventional Mo Kalpha radiation. Metal-ligand (ML) bonds and hydrogen bonds (HBs) have been analysed using topological analysis of the electron density with the atoms in molecules (AIM) approach. The copper atom binds to two oxygen atoms in one end of the zwitterionic form of the cfx molecule, in addition to forming bonds with three water molecules, forming a square pyramidal coordination geometry. AIM decomposition of the experimental electron density establishes that the copper atom binds more strongly to the cfx molecule than to the water molecules, suggesting that the latter can be detached leaving behind a reactive, water-free Cu-cfx complex available for interaction with e.g. a macromolecular site. AIM analysis of the extensive hydrogen bond pattern reveals that the positively charged N-end of the zwitterionic cfx forms a relatively strong N-H-O hydrogen bond implying that this region of cfx may play an important role in the docking process in the active site. Visualisation and statistics of selected density derived properties on the molecular surface of the isolated cfx molecule vs its metal complexed counterpart points out regions of potential reactivity. The effect of the fluorine atom is to expand the negative region of the electrostatic potential, while the nitrogen end is heavily electropositive and willingly donates to--for molecular docking purposes--relatively strong hydrogen bonding. The Cu atom is highlighted as a potentially highly reactive site which is likely to interact strongly with any given negative ligand.
DOI：
10.1107/s0108767394005726
发表时间：
1995-01-01
期刊：
ACTA CRYSTALLOGRAPHICA SECTION A
影响因子：
--
作者：
BLESSING, RH
通讯作者：
BLESSING, RH