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Procleave: Predicting Protease-specific Substrate cleavage sites by Combining Sequence and Structural Information

Genomics, Proteomics & Bioinformatics 2020年第1期18卷 52-64页

作者： Fuyi Li Andre Leier Quanzhong Liu Yanan Wang Dongxu Xiang Tatsuya Akutsu Geoffrey IWebb A.Ian Smith Tatiana Marquez-Lago Jian Li Jiangning Song Biomedicine Discovery Institute and Department of Biochemistry and Molecular Biology Monash UniversityMelbourneVIC 3800Australia Monash Centre for Data Science Faculty of Information TechnologyMonash UniversityMelbourneVIC 3800Australia School of Medicine University of Alabama at BirminghamBirminghamAL 35233USA College of Information Engineering Northwest A&F UniversityYangling 712100China Bioinformatics Center Institute for Chemical ResearchKyoto UniversityUjiKyoto 611-0011Japan ARC Centre of Excellence in Advanced Molecular Imaging Monash UniversityMelbourneVIC 3800Australia Biomedicine Discovery Institute and Department of Microbiology Monash UniversityMelbourneVIC 3800Australia

Proteases are enzymes that cleave and hydrolyse the peptide bonds between two specific amino acid residues of target substrate ***-controlled proteolysis plays a key role in the degradation and recycling of proteins,which is essential for various physiological ***,solving the substrate identification problem will have important implications for the precise understanding of functions and physiological roles of proteases,as well as for therapeutic target identification and pharmaceutical ***,there is a great demand for bioinformatics methods that can predict novel substrate cleavage events with high accuracy by utilizing both sequence and structural *** this study,we present Procleave,a novel bioinformatics approach for predicting protease-specific substrates and specific cleavage sites by taking into account both their sequence and 3D structural *** features of known cleavage sites were represented by discrete values using a LOWESS data-smoothing optimization method,which turned out to be critical for the performance of *** optimal approximations of all structural parameter values were encoded in a conditional random field(CRF)computational framework,alongside sequence and chemical group-based ***,we demonstrate the outstanding performance of Procleave through extensive benchmarking and independent *** is capable of correctly identifying most cleavage sites in the case ***,when applied to the human structural proteome encompassing 17,628 protein structures,Procleave suggests a number of potential novel target substrates and their corresponding cleavage sites of different *** is implemented as a webserver and is freely accessible at http://***/.

关键词： Protease cleavage site prediction Machine learning Conditional random field Structural determinants

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