Link to bioRxiv paper:
http://biorxiv.org/cgi/content/short/2023.03.27.534378v1?rss=1
Authors: Al-Madhagi, H. A.
Abstract:
Human arginase is a multifaceted enzyme that can be utilized for various medical and industrial applications. However, no report explored the in-silico engineering of this novel enzyme. The crystal structure of human arginase 1 was downloaded from PDB and had its quality checked prior to further analysis. Afterwards, CUPSAT and DeepDDG webservers were employed to nominate the most stable variants which were prepared by UCSF Chimera v1.16 and refined by GalaxyRefine tool. Docking (to reference substrate and inhibitor), stability confirmation and dynamics simulations were conducted. G119L was the best in all the mentioned aspects which was afterwards in silico cloned as a final step. Accordingly, G119L is a valuable arginase mutant that deserves its experimental validation.
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