Additional file 1: Additional compounds identified from virtual
screening that were docked and tested in vitro against PfSpdS.
Additional file 2: Phase space sampling: A 5 ns molecular dynamics
(MD) simulation used to capture the flexibility of the active site.
Additional file 3: An illustration of the conformational change
Gln229 undergoes upon binding of 4MCHA and AdoDATO as well
as putrescine.
Additional file 4: Average B factor values for the Cα backbone and
gate-keeping loop of three different PfSpdS crystal structures.
Additional file 5: Inhibition kinetics of PfSpdS treated with
compound 9.
Additional file 6: Superimposition of the human spermine synthase
(grey ribbon) and PfSpdS (blue ribbon).
Additional file 7: Two different binding poses spermine assumes
when co-crystallized with MTA within PfSpdS.