Molecular binding sites are located near the interface of intrinsic dynamics domains (IDDs)

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	Molecular binding sites are located near the interface of intrinsic dynamics domains (IDDs)
	Li, Hongchun ; Sakuraba, Shun ; Chandrasekaran, Aravind ; Yang, Lee-Wei ; Li HC(李红春)
刊名	http://dx.doi.org/10.1021/ci500261z
	2014
关键词	Dynamics Enzymes
英文摘要	We provide evidence supporting that protein-protein and protein-ligand docking poses are functions of protein shape and intrinsic dynamics. Over sets of 68 protein-protein complexes and 240 nonhomologous enzymes, we recognize common predispositions for binding sites to have minimal vibrations and angular momenta, while two interacting proteins orient so as to maximize the angle between their rotation/bending axes (>65°). The findings are then used to define quantitative criteria to filter out docking decoys less likely to be the near-native poses; hence, the chances to find near-native hits can be doubled. With the novel approach to partition a protein into "domains" of robust but disparate intrinsic dynamics, 90% of catalytic residues in enzymes can be found within the first 50% of the residues closest to the interface of these dynamics domains. The results suggest an anisotropic rather than isotropic distribution of catalytic residues near the mass centers of enzymes. ? 2014 American Chemical Society.
语种	英语
出版者	American Chemical Society
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89814]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Li, Hongchun,Sakuraba, Shun,Chandrasekaran, Aravind,et al. Molecular binding sites are located near the interface of intrinsic dynamics domains (IDDs)[J]. http://dx.doi.org/10.1021/ci500261z,2014.
APA	Li, Hongchun,Sakuraba, Shun,Chandrasekaran, Aravind,Yang, Lee-Wei,&李红春.(2014).Molecular binding sites are located near the interface of intrinsic dynamics domains (IDDs).http://dx.doi.org/10.1021/ci500261z.
MLA	Li, Hongchun,et al."Molecular binding sites are located near the interface of intrinsic dynamics domains (IDDs)".http://dx.doi.org/10.1021/ci500261z (2014).