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McNair Scholars Program

Shelby Bolin


Education: Bachelor of Science in microbiology (December 2020)

Currently pursuing a Master of Science in Anesthesia at the University of Missouri, Kansas City

McNair Project: Structural Insights into Agonist Vs Inverse Agonist Binding through Normalization of B Factors for the RORg LBD (2020)

Mentor: Ho-Leung Ng, Ph.D.

The varying physiological functions of Retinoid-Related Orphan Receptor ɣ (RORɣ) make it an ideal drug target with many potential benefits in controlling autoimmune disorders and anti-tumor therapies. RORɣ is a nuclear receptor (NR) within the human genome nuclear receptor (NR) superfamily that exists in two isoforms. It is thought to be the master regulator for the differentiation of T cells into Th17 cells, which secrete proinflammatory cytokines such as IL-17. The analysis of residue B Factors can give insight into the structural dynamics of the protein and the level of disorder among different regions and atoms, helping to optimize drug design. The PDB files from all agonists and inverse agonists containing information of the crystallized dynamic Helix 12 (H12) were extracted. A comparison of B factors for Helix 11, Helix 11’, and Helix 12 was performed through the application of the calculated normalized B Factor equation for the alpha Carbon molecule of residues 266-507. Results did not indicate a significant difference between agonist and inverse agonist H11, H11’, and H12. However, the residues 393-395 (H7) and residue 488 (H11) B Factor values suggest they are more dynamic than previously thought. These calculations give us the basis for the further development for methods of calculation to apply to RORɣ B factor analysis, allowing us to enhance wet lab methods of crystallization based on optimal stability.