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Molecular modelling, docking and dynamics analysis of lipid droplet associated enzyme Ypr147cp from Saccharomyces cerevisiae


1Kishore Sesham & 2Naresh Kumar Manda*



1Department of Anatomy, All India Institute of Medical Sciences (AIIMS), New Delhi, India; 2Department of Biochemistry, School of Life Sciences, University of Hyderabad, Hyderabad, Telangana-500046, India; Corresponding author*



Naresh Kumar Manda - Email:mnareshkumarpdf@uohyd.ac.in


Article Type

Research Article



Received December 2, 2020; Revised December 31, 2020; Accepted January 26, 2020, Published January 31, 2021



Ypr147cp of Saccharomyces cerevisiae was localized to lipid droplets. The recombinant Ypr147cp showed both triacylglycerol lipase and ester hydrolase activities. Knock out of YPR147C led to accumulation of TAG in ypr147cΔ when compared to wild type (WT). Transmission electron microscopic analysis of ypr147cΔ cells show increased lipid bodies. Moreover, the lipid profiling confirmed the accumulation of fatty acids derived from neutral and phospholipids in ypr147cΔ cells. Sequence analysis of Ypr147cp show the presence of an a/b hydrolase domain with the conserved GXSXG lipase motif. The YPR147c homology model was built and the modeled protein was analysed using RMSD and root mean square fluctuation (RMSF) for a 100 ns simulation trajectory. Docking the acetate, butyrate and palmitate ligands with the model confirmed covalent binding of ligands with the Ser207 of the GXSXG motif. Thus, Ypr147cp is a lipid droplet associated triacylglycerol lipase having short chain ester hydrolyzing capacity.



Molecular modeling, docking; GXSXG motif; Alpha Beta Hydrolase Domain (ABHD); Lipid Droplet (LD); Triacylglycerol (TAG)


Sesham & Manda, Bioinformation 17(1): 132-138 (2021)

Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.