Figure 1 | Scientific Reports

Figure 1

From: In silico structural elucidation of RNA-dependent RNA polymerase towards the identification of potential Crimean-Congo Hemorrhagic Fever Virus inhibitors

Figure 1

Overall homology model of CCHFV-RdRp. (A) Linear schematic representation of domain architecture of CCHFV-RdRp (modelled 2043–2994; 951 residues) (top) aligned to L1750 (bottom), with structurally and functionally conserved domains similarly colored (B) Structural representation of same pose of CCHFV-RdRp model (left) with L1750 (right), elaborating the similarly colored structural homologous features including canonical fingers, palm and thumb subdomains along with other domains (C) Structural superimposition of CCHFV-RdRp (orange) and L1750 (green) highlighting the similar configuration of thumb and fingers subdomains by their positions in space relative to the palm subdomain. The conformation is rotated to display the conserved RNA synthesis chamber (active site). (D) Root Mean Square Deviation (RMSD) of CCHFV-RdRp model (green) in Angstrom (Å) during 100 ns simulations together with the reference L1750 structure. (E) Root Mean Square Fluctuation (RMSF) of all residues of CCHFV-RdRp model along with the reference L1750 structure during MD simulation and represented domains are highlighted with their respective colors (as in (A)).

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