HotSprint: database of computational hot spots in protein interfaces

被引:90
|
作者
Guney, Emre [1 ,2 ]
Tuncbag, Nurcan [1 ,2 ]
Keskin, Ozlem [1 ,2 ]
Gursoy, Attila [1 ,2 ]
机构
[1] Koc Univ, Ctr Comp Biol & Bioinformat, TR-34450 Istanbul, Turkey
[2] Koc Univ, Coll Engn, TR-34450 Istanbul, Turkey
关键词
D O I
10.1093/nar/gkm813
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
We present a new database of computational hot spots in protein interfaces: HotSprint. Hot spots are residues comprising only a small fraction of interfaces yet accounting for the majority of the binding energy. HotSprint contains data for 35 776 protein interfaces among 49 512 protein interfaces extracted from the multi-chain structures in Protein Data Bank (PDB) as of February 2006. The conserved residues in interfaces with certain buried accessible solvent area (ASA) and complex ASA thresholds are flagged as computational hot spots. The predicted hot spots are observed to correlate with the experimental hot spots with an accuracy of 76. Several machine-learning methods (SVM, Decision Trees and Decision Lists) are also applied to predict hot spots, results reveal that our empirical approach performs better than the others. A web interface for the HotSprint database allows users to browse and query the hot spots in protein interfaces. HotSprint is available at http://prism.ccbb.ku.edu.tr/hotsprint; and it provides information for interface residues that are functionally and structurally important as well as the evolutionary history and solvent accessibility of residues in interfaces.
引用
收藏
页码:D662 / D666
页数:5
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