TransCent: computational enzyme design by transferring active sites and considering constraints relevant for catalysis.

ABSTRACT:

Background

Computational enzyme design is far from being applicable for the general case. Due to computational complexity and limited knowledge of the structure-function interplay, heuristic methods have to be used.

Results

We have developed TransCent, a computational enzyme design method supporting the transfer of active sites from one enzyme to an alternative scaffold. In an optimization process, it balances requirements originating from four constraints. These are 1) protein stability, 2) ligand binding, 3) pKa values of active site residues, and 4) structural features of the active site. Each constraint is handled by an individual software module. Modules processing the first three constraints are based on state-of-the-art concepts, i.e. RosettaDesign, DrugScore, and PRO

SUBMITTER: Fischer A 

PROVIDER: S-EPMC2667513 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature