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Role of Cys-298 in specific recognition of glutathione by aldose reductase

DIR@IMTECH: CSIR-Institute of Microbial Technology

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Title Role of Cys-298 in specific recognition of glutathione by aldose reductase
 
Creator Sekhon, Gurprit
Singh, Balvinder
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
PeerReviewed
 
Relation https://pubmed.ncbi.nlm.nih.gov/33627036/
http://crdd.osdd.net/open/2741/
 
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.