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A Theoretical Study of Phosphoryl Transfers of Tyrosyl-DNA Phosphodiesterase I (Tdp1)

The phosphodiester link between the tyrosine residue of topoisomerase I and the 3′-phosphate of DNA is hydrolyzed by the DNA repair enzyme tyrosyl-DNA phosphodiesterase I (Tdp1), which is conserved throughout eukaryotes. A fully quantum mechanical, geometrically constrained model is proposed and used to study atomic-level aspects of the Tdp1 process. The crystal structure of human Tdp1 inhibited by vanadate serves as the structural underpinning for the computer model (hTdp1, Protein Data Bank entry 1RFF). To gather thermodynamic and kinetic information about the catalytic pathway, including the phosphoryl transfer and subsequent hydrolysis, density functional theory computations are employed. A five-coordinate phosphorane intermediate associative phosphoryl transfer mechanism is suggested by the location of transition states and intermediates along the reaction coordinate. Similar to phospholipase D theoretical and experimental results.


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