Theoretical Study on Binding Models of Copper Nucleases Containing Pyridyl Groups to DNA

Theoretical study on binding models of copper

nucleases containing pyridyl groups to DNA Xuening Zhang, Mingsheng Tang, Fangfang Li, Yanyan Zhu, Chunmei Liu, Wenjing Zhang, and Donghui Wei College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, Henan Province 450001, PR China

Supplementary Data

h1 h1 h1 h1 c3 c3 h1 h1 h1 h1 c3 n3 n3 c3 ha ha ca ca h1 c3 c3 ca ca h1 h1 h1 ha ca nb nb ca ha

ca ca ca ca ha ha ha ha pzdpy h1 h1 h1 c3 h1 h1 h1 h1 c3 c3 h1 ha ha c3 c3 n3 n3 ca h1 h1 ca ca ca h1 c3 c3 ca ha h1 ha ca h1 h1 nb nb ca ca ca ca ha ha ha ha hpzpy

 Corresponding author. E-mail addresses: [email protected] (Y.Y. Zhu). ha ha h1 h1 ca c3 c3 ha ca ca ca ha ca ca h1 n3 h1 nb nb ca ca h1 c3 h1 ca ha ca ha ha ha ca nb ha ca ca ha ca ca ha ha tpa ha h1 h1 ha c3 ca c3 ca ha ca ca ca h1 n3 h1 ha ca nb ca nb h1 c3 h1 ca ha ca ca ha h1 c3 ha ha h1 ca ha ca nb ca ca ha ca ha ha pmea h1 h1 h1 h1 c3 c3 c3 c3 h1 h1 ha n3 h1 ha h1 ca ca h1 ca ca c3 h1 ca ha nb nb ca ca ha nb ca ca ha ca ca ca ha ha ha ha ca ha ca ca ha ha pmap h1 h1 h1 h1 c3 c3 c3 c3 h1 h1 ha n3 h1 h1 ha ca ca h1 ca ca c3 h1 ca ha nb nb h1 c3 ha ca h1 ca ca ha ca ca ha ca ca ha ha ha nb ca ca ha ca ha ha tepa Fig. S1. Atom type of six ligands.

Table S1. Selected computed bond lengths (Å) and angles (°) of Cu(pzdpy)2+ along with the X-ray data Parameters Opta Exptb Deviation(%) cu-n3 2.124 2.038 4.2 cu-nb 2.007 1.992 0.8 n3-c3 1.474 1.483 0.6 nb-ca 1.349 1.358 0.7 c3-h1 1.097 1.096 0.1 c3-ca 1.523 1.521 0.1 n3-cu-nb 82.6 84.5 2.3 n3-cu-n3 71.2 74.0 3.8 nb-cu-nb 124.0 119.4 3.9 cu-n3-c3 110.4 109.9 0.5 cu-nb-ca 115.7 113.7 1.8 n3-cu-nb-ca 172.8 170.0 1.7 Superscript a represents the optimized parameters in this work. Superscript b refers to the experimental parameters of X-ray structure.

Table S2. Selected computed bond lengths (Å) and angles (°) of Cu(tpa)2+ along with the X-ray data Parameters Opta Exptb Deviation(%) cu-n3 2.129 2.026 5.1 cu-nb 2.108 2.051 2.8 n3-c3 1.485 1.486 0.1 nb-ca 1.347 1.340 0.5 c3-h1 1.096 1.095 0.1 c3-ca 1.516 1.516 0.0 n3-cu-nb 80.2 81.4 1.5 nb-cu-nb 117.2 119.3 1.8 cu-n3-c3 106.6 107.7 1.0 cu-nb-ca 114.2 113.5 0.6 cu-n3-c3-ca 37.9 38.6 1.8 Superscript a represents the optimized parameters in this work. Superscript b refers to the experimental parameters of X-ray structure.

Movie S1 DNA 主成分可视化分析。

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