Computational characterization and structure-driven functional exploration of a hypothetical protein from <i>Candida auris</i>

Abstract

<i>Candida auris</i>, a fungal species, has emerged as a global menace due to its drug-resistant nature, leading to widespread invasive infections. Currently, there is no vaccine to prevent <i>C. auris</i>. The study was attempted to ascertain the structure and role of an unannotated hypothetical protein (HP) (accession no. QWW22972.1) from <i>C. auris</i> utilizing various bioinformatics tools. In this study, HP was found to be stable and polar, located in the cytoplasm. Various tools like NCBI-CD search, ScanProsite, InterPro, and SMART, identified it as a member of the Ran family of GTP-binding nuclear proteins that involves facilitating nucleocytoplasmic transport, including the import and export of proteins and RNAs during the interphase of mitosis. The protein’s secondary structure analysis indicated a dominance of the alpha helix. Its three-dimensional (3D) structure, modeled via the SWISS-MODEL server using a template protein with a 94.15% sequence identity, was validated by PROCHECK, QMEAN, Verify3D, and ERRAT tools. After YASARA energy reduction, a more stable 3D structure was visible. Furthermore, protein-protein interactions were obtained from STRING server, and active site were derived from the computed atlas of surface topography of proteins server. However, this study may enhance understanding of the molecular foundation of the HP and help identify potential therapeutic targets.