title: Role of Cys-298 in specific recognition of glutathione by aldose reductase
creator: Sekhon, Gurprit
creator: Singh, Balvinder
creator: Singh, Ranvir
subject: QR Microbiology
description: Aldose reductase (AR) is an NADPH-dependent oxidoreductase that is well-studied for its role in Diabetes Mellitus. Glutathione conjugated aldehydes are efficiently catalysed by AR. We have employed molecular dynamics simulations to investigate the dynamics of a glutathione analog, γ-glutamyl-S-(1,2-di-carboxyethyl)-cysteinyl-glycine (DCEG), into the binding pocket of AR. Study revealed that backbone nitrogens of Ala-299 and Leu-300 form a tiny pocket gated by thiol group of Cys-298. The glycine moiety of DCEG was able to displace the thiol group of Cys-298 to make hydrogen bond interactions with backbone of Ala-299, Leu-300, and Leu-301. This study provides the details of the dynamic interactions of DCEG in the binding pocket of AR, and shall aid in the design/discovery of differential inhibitors against AR.Communicated by Ramaswamy H. Sarma.
date: 2021-02-25
type: Article
type: PeerReviewed
relation: https://pubmed.ncbi.nlm.nih.gov/33627036/
identifier:   Sekhon, Gurprit and Singh, Balvinder and Singh, Ranvir  (2021) Role of Cys-298 in specific recognition of glutathione by aldose reductase.  JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS.  pp. 1-9.      
relation: http://crdd.osdd.net/open/2741/