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Combinatorial Computational Approaches to Identify Tetracycline Derivatives as Flavivirus Inhibitors

Figure 1

Pre-fusion (PDB code 1oke) and post-fusion (PDB code 1ok8) conformations of Dengue virus E protein and the ligand-binding pocket for virtual screening.

(A) Dengue virus E protein structures in pre-fusion (gray) and post-fusion (blue) states and the position of the binding regions (black strand representing D′, k, l in pre-fusion state, colored strand representing the post-fusion state). (B) The conformation rearrangement of the binding areas. Higher-order structures and domains I, II, and III are defined according to Modis et al. [11].

Figure 1