Statistical colevolution analysis and molecular dynamics: Identification of amino acid pairs essential for catalysis
Statistical colevolution analysis and molecular dynamics: Identification of amino acid pairs essential for catalysis
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DOI：
10.1073/pnas.0409128102
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发表时间：
2005-01-25
影响因子：
11.1
通讯作者：
Reich, NO
中科院分区：
文献类型：
--
作者：
Estabrook, RA;Luo, J;Reich, NO
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耦合分析（SCA）数据相结合，以确定残基耦合的共同进化和运动。来自数据矩阵产品（SCA（.）MD）是共域的，并形成稳定的相互作用;与之相关的电子对平均分开30 A，并形成一个清晰的焦点，中心位于活性位点附近。我们认为，这些远端的电刺激相关的对参与介导的活性位点的压缩，可能是重要的催化。突变体破坏了所涉及的相互作用，支持我们的组合SCA（）的有效性。MD方法。
Molecular dynamics (MD) simulations of Hhal DNA methyltransferase 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.