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●NO modified cysteine (NO-Cys) may disrupt binding of ATP. (A)The ATP-bound structure (in white) is superimposed with the final solution structure (in blue) of ABCB1 (NO-Cys431) estimated using 400ns of molecular dynamics simulations. ATP is represented by white spheres and the ●NO modified cysteine (NO-Cys) is by colored spheres. (B) An optimized BCRP structure showing the ●NO modified cysteines (NO-Cys) in the vicinity of the ATP binding site.
