. 2023 Jul 28;52(33):11679–11690. doi: 10.1039/d3dt02037a

Summary of the docking results between 11⁺ and the different DNA structures, including the number of minor (minG) and major (MajG) grooves and other conformations and the lowest (and average) binding energy of the different conformations.

PDB structure	N _minG (%)	ΔG_minG (kcal mol⁻¹)	N _MajG (%)	ΔG_MajG (kcal mol⁻¹)	Other	N _other (%)	ΔG_other (kcal mol⁻¹)
1BNA (native)	59	−5.62 (−4.65)	41	−5.38 (−4.77)	0	—	—
5T4W (minor groove)	79	−6.41 (−5.39)	21	−5.68 (−5.12)	0	—	—
1G3X (intercalator)	23	−8.89 (−8.23)	0	—	Int. + minG	76	−8.95 (−8.63)
1G3X (intercalator)	23	−8.89 (−8.23)	0	—	Int. + MajG	1	−6.42

Summary of the docking results between 11+ and the different DNA structures, including the number of minor (minG) and major (MajG) grooves and other conformations and the lowest (and average) binding energy of the different conformations.