Ontology highlight
ABSTRACT:
SUBMITTER: Schmitt E
PROVIDER: S-EPMC5935735 | biostudies-other | 2018 May
REPOSITORIES: biostudies-other
Scientific reports 20180504 1
Cyclodipeptide synthases (CDPSs) form various cyclodipeptides from two aminoacyl tRNAs via a stepwise mechanism with the formation of a dipeptidyl enzyme intermediate. As a final step of the catalytic reaction, the dipeptidyl group undergoes intramolecular cyclization to generate the target cyclodipeptide product. In this work, we investigated the cyclization reaction in the cyclodipeptide synthase AlbC using QM/MM methods and free energy simulations. The results indicate that the catalytic Y202 ...[more]