Statistical coevolution analysis and molecular dynamics: Identification of amino acid pair essential for catalysis

R. August Esta brook; Jia Luo; Matthew M. Purdy; Vyas Sharma; Paul Weakliem; Thomas C. Bruice; Norbert O. Reich

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Statistical coevolution analysis and molecular dynamics: Identification of amino acid pair essential for catalysis

机译：统计协同进化分析和分子动力学：识别催化必不可少的氨基酸对

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Molecular dynamics (MD) simulations of Hhal DNA methyltrans-ferase and statistical coupling analysis (SCA) data on the DNA cytosine methyltransferase family were combined to identify residues that are coupled by coevolution and motion. The highest ranking correlated pairs from the data matrix product (SCA·MD) are colocalized and form stabilizing interactions; the anticorrelated pairs are separated on average by 30 A and form a clear focal point centered near the active site. We suggest that these distal anticorrelated pairs are involved in mediating active-site compressions that may be important for catalysis. Mutants that disrupt the implicated interactions support the validity of our combined SCA·MD approach.

机译：结合了Hhal DNA甲基转移酶的分子动力学（MD）模拟和DNA胞嘧啶甲基转移酶家族的统计偶联分析（SCA）数据，以鉴定通过协同进化和运动偶联的残基。来自数据矩阵乘积（SCA·MD）的最高排名的相关对被共定位并形成稳定的相互作用；反相关对之间的平均间隔为30 A，并形成一个清晰的焦点，集中在活动位点附近。我们建议这些远端相关的对参与调解可能对催化重要的活动部位压缩。破坏牵连的相互作用的突变体支持我们结合的SCA·MD方法的有效性。

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《Proceedings of the National Academy of Sciences of the United States of America》 |2005年第4期|p.994-999|共6页
作者
R. August Esta brook; Jia Luo; Matthew M. Purdy; Vyas Sharma; Paul Weakliem; Thomas C. Bruice; Norbert O. Reich;
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作者单位

Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA 93106;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类自然科学总论;
关键词
anticorrelated motion; correlated motion; M.hhal; statistical coupling analysis;

机译：反相关运动;相关运动;M.hhal;统计耦合分析;

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6. Statistical coevolution analysis and molecular dynamics: Identification of amino acid pairs essential for catalysis [O] . R. August Estabrook, Jia Luo, Matthew M. Purdy, 2005

机译：统计协同进化分析和分子动力学：识别催化必不可少的氨基酸对
7. Statistical coevolution analysis and molecular dynamics: Identification of amino acid pairs essential for catalysis [O] . Estabrook, R. August, Luo, Jia, Purdy, Matthew M., 2005

机译：统计协同进化分析和分子动力学：识别催化必不可少的氨基酸对

Statistical coevolution analysis and molecular dynamics: Identification of amino acid pair essential for catalysis

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