Molecular simulation of DJ-1 and YajL complexed with cPGA. (A) Molecular model of how cPGA (orange) is recognized by DJ-1. The DJ-1–cPGA complex (left) and the initial structural template of DJ-1 (right) conjugated with the covalent inhibitor 1-ethylindole-2,3-dione (gray) are shown in parallel. (B) DJ-1–cPGA complex. Amino acids in DJ-1 (E15, E18, G74, G75, N76, C106, A107, H126, and P158) that contact cPGA (orange) are highlighted as is R48, which forms a salt bridge with E15, and R28 from another protomer in the DJ-1 dimer forms a salt bridge with E18. (C) Magnified view of the DJ-1 and cPGA-binding site. (D) Molecular model of YajL complexed with cPGA. Amino acids (E14, E17, G74, G75, I76, C106, A107, F127, and P158) that form the cPGA-binding pocket are highlighted as is R27, which forms a salt bridge with E17. R27 is derived from another protomer. (E) Magnified view of the YajL and cPGA-binding site.