On Building a Data Bank of Transferable Experimental Electron Density Parameters Applicable to Polypeptides
On Building a Data Bank of Transferable Experimental Electron Density Parameters Applicable to Polypeptides
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建立适用于多肽的可迁移实验电子密度参数数据库
DOI：
10.1021/j100016a071
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
H. Lachekar
中科院分区：
文献类型：
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作者：
V. Pichon;C. Lecomte;H. Lachekar
电子密度多极参数之间的比较，从几个高分辨率的X-射线衍射分析肽。在相同的化学环境中，相同类型的原子的参数在统计上是相等的。因此，这些平均参数在pGlu-Phe-D-Pro-O [CN 4]-Me的两个低阶数据集的常规X射线精修中用作固定参数（T- 125 K，sin/< 0.65 Ω-1;室温，sin/< 0.76 Ω-1）。经过这种改进，热位移参数是物理意义上的，和差分傅立叶映射揭示了分子的变形密度。一旦实验电子密度数据库可用，这种可转移性的进一步应用是分子建模和大肽或蛋白质的静电势的计算。
A comparison between electron density multipole parameters from several high-resolution X-ray diffraction analyses of peptides is presented. The parameters of the same type of atoms in the same chemical environment are statistically equal. Therefore, these average parameters were used as fixed parameters in a conventional X-ray refinement of two low-order data sets of pGlu-Phe-D-Pro-0 [CN4]-Me (T— 125 K, sin/< 0.65 Á-1; room temperature, sin/< 0.76 Á-1). After this refinement, the thermal displacement parameters are physically meaningful, and differenceFourier maps reveal the deformation density of the molecule. Further application of this transferability is molecular modeling and calculation of electrostatic potential of big peptides or proteins as soon as an experimental electron density data bank is available.