Probing the molecular determinants of fluorinase specificity.

W L YeoX ChewD J SmithK P ChanH SunH ZhaoY H LimEe Lui Ang

Published in: Chemical communications (Cambridge, England) (2018)

Molecular determinants of FlA1 fluorinase specificity were probed using 5'-chloro-5'-deoxyadenosine (5'-ClDA) analogs as substrates and FlA1 active site mutants. Modifications at F213 or A279 residues are beneficial towards these modified substrates, including 5'-chloro-5'-deoxy-2-ethynyladenosine, ClDEA (>10-fold activity improvement), and conferred novel activity towards substrates not readily accepted by wild-type FlA1.

Keyphrases

wild type
single molecule
molecular dynamics simulations
molecular docking
structure activity relationship