分子对接是否必要

大头攒毛

最近再看卢天老师的论文，Tian Lu,et al.,Biochemistry,48,7986(2009)，论文里有如下段落：


Docking the C-Terminal Tyrosine Cluster into the Active Site. To verify whether the conformational change of the P-Y574 side chain would be sufficient to allow for the entry of the tyrosine substrate to the active site and interact with catalytic residues, we synthesized the C-terminal Tyr cluster peptide (YSYGYNYYGYSYSEKE). Unfortunately, this peptide was insoluble, likely because of multiple tyrosines, which are prone to aggregation. We therefore docked this peptide into the active site of the P-Y574 model, resulting from the 10 ns MD simulation using AutoDock (version 4.02).




我想问的是，上面划线部分，为什么在分子对接之前，先要说明此肽不溶于水？如果此肽溶于水，是否就不需要做分子对接，也能验证酶的活性？

大头攒毛

我明白了，谢谢sober老师

sobereva

意思就是你说的。如果实验能做最好，但即便能做，也可以再同时结合分子对接给出微观的三维结构，一起深入说明，提供实验角度给不出的原子级别的信息。实验做不了的就只能纯靠模拟了。