Figure legends
Fig.1 Ramachandran plots of generated models by Modeller
software. (A) scFv structure; (B) Scaf1; (C) Scaf2; (D) Scaf3.
Fig.2 RMSD profile of all protein-receptor complexes for 50 ns
MD simulation period. scFv-EGFR DIII (Orange), Scaf1-EGFR DIII (Gray),
Scaf2-EGFR DIII (Blue), and Scaf3-EGFR DIII (Red).
Fig.3 The graph representing the RMSF values of Cα atoms for 50
ns trajectories. (A) scFv structure, (B) Scaf1, (C) Scaf2, (D) Scaf3,
(E) EGFR DIII.
Fig.4 Diagram representing the dynamics observed in the
hydrogen bonding patterns for scFv-EGFR as the reference molecule
(Orange), Scaf1-EGFR DIII (Gray), Scaf2-EGFR DIII (Blue), Scaf3-EGFR
DIII (Red).
Fig.5 3D structures of scFv and three top ligands in complex
with EGFR. (A) scFv-EGFR DIII complex and hydrogen bonds in CDR regions,
(B) Scaf1-EGFR DIII complex and hydrogen interaction in three inserted
CDR loops, (C) Scaf2-EGFR DIII complex and its hydrogen interactions in
grafted CDRs, (D) Scaf3-EGFR DIII complex and residues involved in
hydrogen bonding.