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. 2022 Nov 26;13:7279. doi: 10.1038/s41467-022-34925-y

Fig. 4. Major groove interactions.

Fig. 4

a Snapshots highlighting direct and water-mediated polar contacts from the Asp143, Arg146 and His147, located in H3, with nucleobases (distance up to 3.6 Å) of the major groove. Contacts of Asp and Arg with the DNA in the GG and GT complexes are similar. The main differences concentrated at the His residue, which binds to the G or T sites. In the GG complex, the Asp residue is found in double conformations, with the main conformation (75% occupancy) corresponding to that seen in the GT complex. In the other orientation, the side chain is rotated approximately 90 degrees. For clarity, we show only the major Asp and DNA conformation. Electron density maps are provided in Supplementary Fig. 4. b Summary of the FoxH1 interactions with GG and GT sites represented as a 2D Wenxiang diagram. c Comparison of the direct interactions observed in the FoxH1 GG and GT complexes and the FoxC2-GT complex. Whereas in FoxH1 both Asp and Arg side chains participate in a direct HB with the GK site, FoxC2 displays interactions between the equivalent residues and a polar contact from the Arg residue with the G site.