Extended Data Fig. 6: Halide binding sites in SNAr1.3. | Nature

Extended Data Fig. 6: Halide binding sites in SNAr1.3.

From: Engineered enzymes for enantioselective nucleophilic aromatic substitutions

Extended Data Fig. 6

Soaking SNAr1.3 with iodide (pink spheres) reveals two internal halide binding sites (HBS), with two conformations of the iodide ion presented for HBS2. The most occupied site (HBS1) was further investigated with knockout studies. The two most important residues for catalysis (Arg124 and Asp125) are shown as blue sticks. Arg124 is shown as transparent, as it was not visible in the electron density owing to side chain conformational heterogeneity. The position of electrophile binding from the analogous SNAr1.3 soak with 5 is shown in transparent sticks, with the major position in salmon and the minor in grey.

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