Preliminary Computational Study on the Docking of an Oligo DNA Substrate to the Enzyme PNKP

Abstract

Polynucleotide kinase/phosphatase (PNKP) is an enzyme involved in DNA base excision repair pathways. PNKP is currently investigated because of its role in some neurological disorders and its potential to be used as a drug target for cancer treatment. Both the human (hPNKP) and C. elegans (CePNKP) forms of the enzyme have a marked preference for a DNA substrate with an overhang rather than for DNA with blunt ends. In this work, we present a preliminary atomistic model of the complex of CePNKP docked with an oligo DNA that has experimentally shown high binding affinity for the kinase domain of the enzyme.

Faculty Mentor: Jorge Llano

Department: Chemistry