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This delay in the case of p53 is due to the enormously complicated task of restoring wild-type function to the intrinsically disordered protein, which contains regions lacking traditionally stable structures like beta-barrels and alpha-helicies yet must recognize a variety of promoters to enact downstream anti-cancer effects. Nonetheless, the previously observed in vitro and in vivo rescue of Y220C p53 (a “hotspot” mutation, commonly found in p53 cancers) by the small molecule drug PK11000 provides a crucial example of p53 rescue for future drugs to emulate. PK11000 is an allosteric effector, and despite binding distantly from the protein-DNA interface, has been shown to restore wild-type affinity and sequence specificity for DNA, both in Molecular Dynamics (MD) simulations, in vitro, and in vivo. An investigation of the mechanism by which this allosteric rescue occurred is therefore needed. Previous studies have attempted to characterize which structural features of proteins are levers for change catalyzed by the binding of allosteric effectors. While limited success may be achieved in some systems, a generalized theory of allostery remains muddy. The Thayer Lab theorizes that a sector of motionally covarying residues identified by MD may constitute the allosteric lever. In this investigation I probed the applicability of the sector method to the allosteric rescue of p53 by PK11000. In-silico alanine scanning was performed on PK11000-rescued Y220C p53, and the resulting protein’s structure and function examined using MD, to isolate the impact each sector residue may have had on the ability of PK11000 to rescue p53 function. DNA hydrogen bonding, Root Mean Squared Deviation(RMSD), and Root Mean Squared Fluctuation (RMSF) analyses were performed, to assess the degree to which double mutants remained rescued by PK11000.</p>"},{"label":"Digital Identifier","value":"b2026-hartiganoconnor"},{"label":"Digital Object Identifier (DOI)","value":"https://doi.org/10.14418/e9ebb5en"},{"label":"Digital Origin","value":["born digital"]},{"label":"Discipline","value":["College of Integrative Sciences"]},{"label":"Date","value":"April 15, 2026"},{"label":"EDTF Date","value":"D:00 M:00 Y:2026"},{"label":"File Format","value":["application/pdf"]},{"label":"Genre","value":["theses"]},{"label":"Group","value":["Theses & Dissertations"]},{"label":"Held By","value":"Wesleyan University Library, Wesleyan University, Middletown, CT, USA"},{"label":"Language","value":["English"]},{"label":"Repository","value":["University Archives"]},{"label":"Rights","value":["In Copyright"]},{"label":"Thesis Advisor(s)","value":["Thayer, 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