Table 2.

Calculated interaction energies between the ligand fragments and the side chain of Asn160, the backbone of Arg144+Ile145, or Ser237+Gly238.^[a]

	ΔG exp [b]	Solv[c]	Dispersion				QM				QM+dispersion
	[kJ mol−1]		Asn	R+I	S+G	Sum	Asn	R+I	S+G	Sum	Asn	R+I	S+G	Sum
2	−23.2	−3.3	−4.7	−9.1	−8.0	−21.8	2.7	1.4	3.2	7.3	−2.0	−7.7	−4.8	−14.6
3	−26.7	−3.3	−5.3	−11.6	−8.3	−25.3	−4.2	1.7	3.5	1.0	−9.5	−9.9	−4.9	−24.3
4	−25.9	−3.3	−7.2	−14.3	−8.6	−30.0	1.9	1.0	2.8	5.7	−5.2	−13.3	−5.8	−24.3
6	−27.7	−2.3	−5.4	−12.0	−8.9	−26.4	−2.5	2.1	2.4	2.1	−7.9	−9.9	−6.5	−24.3
5	−29.0	−2.8	−5.6	−11.7	−8.4	−25.8	−2.7	2.8	2.0	2.1	−8.3	−8.9	−6.5	−23.7
8	−30.3	−1.5	−5.9	−12.0	−8.7	−26.5	−2.5	2.9	1.3	1.7	−8.4	−9.1	−7.4	−24.9
1	−23.3	−3.8	−5.5	−9.8	−6.8	−22.1	1.0	−0.4	1.9	2.5	−4.5	−10.2	−4.9	−19.7
R [d]		−0.85	0.24	0.54	0.72	0.57	0.75	−0.87	0.48	0.60	0.82	−0.05	0.89	0.79
slope[d]		−0.2	0.1	0.3	0.2	0.6	0.8	−0.4	0.1	0.5	0.8	0.0	0.3	1.1

[a] The energies are divided into dispersion (DFT‐D3) and QM contributions, as well as their sums. [b] The second column contains the measured binding free energy from the fluorescence polarization experiments. [c] The third column lists the calculated COSMO‐RS solvation free energy values. [d] The last two rows contain the correlation (R) between the calculated energy and the experimental binding free energy and its slope.