Table 2. Summary of binding and structural data for OnTEBP non‐cognate complexes corresponding to oligos in the crystal structures
ssDNA nameSummary of structural differencesKrelaΔΔGrel (kJ/mol)ΔCSAb2)
Tel+TBackbone conformation; extruded nucleotide; – 1 H‐bond; +1 water‐mediated interaction; + 2 intra‐DNA H‐bonds5.34.2+28
Tel‐3Major differences (see text)670022−352
G3XBackbone conformation; extruded nucleotide56100
G10I− 1 H‐bond0.5−2.0−12
G10X− 2 H‐bonds; − 1 base stacking10011−111
G10A− 2 H‐bonds318.8−23
G10C− 1 H‐bond; smaller base stacking379.00
G10T− 1 H‐bond; + 1 H‐bond; smaller base stacking126.2+9
G11C− 1 H‐bond; + 1 water‐mediated interaction; smaller base stacking8111−31
G11T− 1 H‐bond; + 1 water‐mediated interaction; smaller base stacking449.4−27
  • X, abasic; CSA, contact surface area.

  • a Krel = KD(non‐cognate)/KD(cognate).

  • b ΔCSA = non‐cognate CSA – cognate CSA.