Elucidation of the conformational free energy landscape in H.pylori LuxS and its implications to catalysis.

ABSTRACT:

Background

One of the major challenges in understanding enzyme catalysis is to identify the different conformations and their populations at detailed molecular level in response to ligand binding/environment. A detail description of the ligand induced conformational changes provides meaningful insights into the mechanism of action of enzymes and thus its function.

Results

In this study, we have explored the ligand induced conformational changes in H.pylori LuxS and the associated mechanistic features. LuxS, a dimeric protein, produces the precursor (4,5-dihydroxy-2,3-pentanedione) for autoinducer-2 production which is a signalling molecule for bacterial quorum sensing. We have performed molecular dynamics simulations on H.pylori LuxS in its various ligand bound forms and ana

SUBMITTER: Bhattacharyya M 

PROVIDER: S-EPMC2929236 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature