Bioinformatics Commons^™

Hemebind: A Novel Method For Heme Binding Residue Prediction By Combining Structural And Sequence Information, R. Liu, Jianjun Hu

Faculty Publications

Background

Accurate prediction of binding residues involved in the interactions between proteins and small ligands is one of the major challenges in structural bioinformatics. Heme is an essential and commonly used ligand that plays critical roles in electron transfer, catalysis, signal transduction and gene expression. Although much effort has been devoted to the development of various generic algorithms for ligand binding site prediction over the last decade, no algorithm has been specifically designed to complement experimental techniques for identification of heme binding residues. Consequently, an urgent need is to develop a computational method for recognizing these important residues.

Results

Here …

Computational Prediction Of Heme-Binding Residues By Exploiting Residue Interaction Network, R. Liu, Jianjun Hu

Faculty Publications

Computational identification of heme-binding residues is beneficial for predicting and designing novel heme proteins. Here we proposed a novel method for heme-binding residue prediction by exploiting topological properties of these residues in the residue interaction networks derived from three-dimensional structures. Comprehensive analysis showed that key residues located in heme-binding regions are generally associated with the nodes with higher degree, closeness and betweenness, but lower clustering coefficient in the network. HemeNet, a support vector machine (SVM) based predictor, was developed to identify heme-binding residues by combining topological features with existing sequence and structural features. The results showed that incorporation of network-based …

Prediction Of Discontinuous B-Cell Epitopes Using Logistic Regression And Structural Information, R. Liu, Jianjun Hu

Faculty Publications

Computational prediction of discontinuous B-cell epitopes remains challenging, but it is an important task in vaccine design. In this study, we developed a novel computational method to predict discontinuous epitope residues by combining the logistic regression model with two important structural features, B-factor and relative accessible surface area (RASA). We conducted five-fold cross-validation on a representative dataset composed of antigen structures bound with antibodies and independent testing on Epitome database, respectively. Experimental results indicate that besides the well-known RASA feature, B-factor can also be used to identify discontinuous epitopes. Furthermore, these two features are complementary and their combination can remarkably …