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. 2023 Jan 30;145(5):3075–3083. doi: 10.1021/jacs.2c11969

Figure 2.

Figure 2

(A) HaloTag7 covalent labeling experiments. SDS-PAGE followed by in-gel fluorescence scanning and Coomassie-staining after incubating SiR-(x)HTL probes with HaloTag7. MwM—Molecular weight marker. (B) Structural comparison of the TMR-S5/HaloTag7 complex docking and X-ray structure (PDB-ID: 7ZJ0, 1.5 Å resolution). (C) Magnification on the binding pocket of the TMR-S5/HaloTag7 complex docking. Binding energy was reduced compared to redocking for TMR-CA (ΔΔGbind = −4.2 kcal/mol). (D) Binding pockets of the TMR-S5/HaloTag7 and (E) TMR-T5/HaloTag7 (PDB-ID: 7ZJY, 1.5 Å resolution) complex crystal structures. Polar interactions are highlighted with dashed lines. Distances in Å. (F) Structural comparison between the binding pockets of the TMR-S5 and TMR-T5/HaloTag7 complex crystal structures.