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. 2015 Feb 6;10(2):e0117215. doi: 10.1371/journal.pone.0117215

Fig 6. Molecular modeling of AL776.

Fig 6

(A) AL776 modeled in the EGFR kinase-binding pocket using the Protein Data Bank (PDB) with code 1M17. The quinazoline moiety can bind to the hinge region in a manner analogous to erlotinib, while the linker-dasatinib portion of AL776, exposed to solvent, can adopt a number of conformations. The protonated form of the tertiary amine in AL776 can interact with Asp776. (B) AL776 modeled in the c-Src pocket using the PDB with code 3G5D. The dasatinib moiety of AL776 binds to the hinge portion of the c-Src ATP binding pocket in a pose identical to dasatinib while the linker-quinazoline portion of AL776 points out into solvent and can adopt many conformations.