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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 Shekon, 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, gamma-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.
 
Publisher Taylor & Francis
 
Date 2021-02
 
Type Article
PeerReviewed
 
Relation https://www.tandfonline.com/doi/full/10.1080/07391102.2021.1891138
http://crdd.osdd.net/open/2658/
 
Identifier Shekon, 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. ISSN 1538-0254