Fig. 1.

In silico analysis of TVX binding to TopIIα. (A) Theoretical binding sites for TVX on TopIIα molecule are shown with binding affinities displayed in kcal/mol. (B) Theoretical frequency of occupation (BF; the number of docking runs in which the drug bound to a site) for TVX in sites 1 and 2. (C) Theoretical binding sites for LVX on TopIIα molecule are shown with binding affinities displayed in kcal/mol. (D) Theoretical frequency of occupation for LVX in sites 1–3. For explanation of analysis and calculations, see Materials and Methods.