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作者:

Zhang, Zhao (Zhang, Zhao.) | Lu, Lin (Lu, Lin.) | Zhang, Yue (Zhang, Yue.) | Li, Chun Hua (Li, Chun Hua.) (学者:李春华) | Wang, Cun Xin (Wang, Cun Xin.) | Zhang, Xiao Yi (Zhang, Xiao Yi.) | Tan, Jian Jun (Tan, Jian Jun.)

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摘要:

Protein-RNA docking is still an open question. One of the main challenges is to develop an effective scoring function that can discriminate near-native structures from the incorrect ones. To solve the problem, we have constructed a knowledge-based residue-nucleotide pairwise potential with secondary structure information considered for nonribosomal protein-RNA docking. Here we developed a weighted combined scoring function RpveScore that consists of the pairwise potential and six physics-based energy terms. The weights were optimized using the multiple linear regression method by fitting the scoring function to L_rmsd for the bound docking decoys from Benchmark II. The scoring functions were tested on 35 unbound docking cases. The results show that the scoring function RpveScore including all terms performs best. Also RpveScore was compared with the statistical mechanics-based method derived potential ITScore-PR, and the united atom-based statistical potentials QUASI-RNP and DARS-RNP. The success rate of RpveScore is 71.6% for the top 1000 structures and the number of cases where a near-native structure is ranked in top 30 is 25 out of 35 cases. For 32 systems (91.4%), RpveScore can find the binding mode in top 5 that has no lower than 50% native interface residues on protein and nucleotides on RNA. Additionally, it was found that the long-range electrostatic attractive energy plays an important role in distinguishing near-native structures from the incorrect ones. This work can be helpful for the development of protein-RNA docking methods and for the understanding of protein-RNA interactions. (C) 2017 Wiley Periodicals, Inc.

关键词:

combinatorial scoring function electrostatic energy protein-RNA interactions statistical pairwise potential van der Waals interactions

作者机构:

  • [ 1 ] [Zhang, Zhao]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 2 ] [Lu, Lin]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 3 ] [Zhang, Yue]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 4 ] [Li, Chun Hua]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 5 ] [Wang, Cun Xin]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 6 ] [Zhang, Xiao Yi]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 7 ] [Tan, Jian Jun]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China

通讯作者信息:

  • 李春华

    [Li, Chun Hua]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China

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来源 :

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

ISSN: 0887-3585

年份: 2017

期: 4

卷: 85

页码: 741-752

2 . 9 0 0

JCR@2022

ESI学科: BIOLOGY & BIOCHEMISTRY;

ESI高被引阀值:119

中科院分区:3

被引次数:

WoS核心集被引频次: 16

SCOPUS被引频次: 19

ESI高被引论文在榜: 0 展开所有

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