BioGPS descriptors for rational engineering of enzyme promiscuity and structure based bioinformatic analysis.

ABSTRACT: A new bioinformatic methodology was developed founded on the Unsupervised Pattern Cognition Analysis of GRID-based BioGPS descriptors (Global Positioning System in Biological Space). The procedure relies entirely on three-dimensional structure analysis of enzymes and does not stem from sequence or structure alignment. The BioGPS descriptors account for chemical, geometrical and physical-chemical features of enzymes and are able to describe comprehensively the active site of enzymes in terms of "pre-organized environment" able to stabilize the transition state of a given reaction. The efficiency of this new bioinformatic strategy was demonstrated by the consistent clustering of four different Ser hydrolases classes, which are characterized by the same active site organization but able to ca

SUBMITTER: Ferrario V 

PROVIDER: S-EPMC4212942 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature