By Topic

VASP-S: A Volumetric Analysis and Statistical Model for Predicting Steric Influences on Protein-Ligand Binding Specificity

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

Formats Non-Member Member
$33 $13
Learn how you can qualify for the best price for this item!
Become an IEEE Member or Subscribe to
IEEE Xplore for exclusive pricing!
close button

puzzle piece

IEEE membership options for an individual and IEEE Xplore subscriptions for an organization offer the most affordable access to essential journal articles, conference papers, standards, eBooks, and eLearning courses.

Learn more about:

IEEE membership

IEEE Xplore subscriptions

2 Author(s)
Brian Y. Chen ; Dept. of Comput. Sci. & Eng., Lehigh Univ., Bethlehem, PA, USA ; Soutir Bandyopadhyay

Many fields seek to identify steric influences in protein-ligand binding specificity. In some cases, these influences can be found by visually comparing protein structures, but subtler influences, whose significance may only be apparent from the analysis of many structures, are harder to find. To assist this process, we present VASP-S (Volumetric Analysis of Surface Properties with Statistics), an unsupervised volumetric analysis and statistical model for isolating statistically significant structural variations that may influence specificity. We applied these methods to analyze sequentially nonredundant structural representatives of two well-studied protein families: the canonical serine proteases and the enolase superfamily. We observed that statistically significant structural variations, as identified by VASP-S, reproduced experimentally established determinants of specificity. These results suggest that unsupervised methods, supported by statistical models, may be able to automatically identify variations that sterically influence specific binding in catalytic sites.

Published in:

Bioinformatics and Biomedicine (BIBM), 2011 IEEE International Conference on

Date of Conference:

12-15 Nov. 2011