Table 3.

A comparison between binding modes determined from ALiBERO runs and literature data (see Supporting Information for detailed data about reference ligands interacting with particular residue).

Residue positiona	Frequency of contacts (training)b	Frequency of contacts (literature)c	Specific interactiond	Interaction from literature data
A932.60x60	0.70	0.70	Hydrophobic	vdW27,64
Y962.63x63	0.80	0.88	Aromatic	vdW64 AFE64
Q972.64x64	0.74	0.78	Polar	vdW27
N100 ecl1	<0.50	0.53	Polar
F1123.28x28	0.89	0.85	Aromatic	AFE28,74,77 AFF76 vdW27,72
D1163.32x32	1.00	0.97	H-bond	H-bond9,27,28,29,33,35,63, 64,66,67,70,72,73,74,76,77,78
V1173.33x33	0.96	0.97	Hydrophobic	vdW27,63,64,70,74,77
C1203.36x36	0.93	0.95	Hydrophobic	vdW9,63,64,70,72 H-bond63
T1213.37x37	0.85	0.93	Polar	H-bond9,64,67,78
I1243.40x40	0.67	0.78	Hydrophobic
I1674.56x56	0.65	0.53	Hydrophobic
C187 ecl2	0.56	<0.50	Polar	vdW70
T188 ecl2	0.65	0.53	Polar	vdW63,64
I189 ecl2	0.93	0.95	Hydrophobic	vdW63,64
S1995.43x43	0.80	0.93	Polar	H_bond27,28,33,66,67,76,78 vdW9,27, 63,73,74
T2005.44x44	0.78	0.90	Polar	vdW27,63,74 H-bond28,66,67,78
A2035.46x461	0.87	0.95	Hydrophobic	vdW63,64,74
W3586.48x48	0.98	0.90	Aromatic	AFE28,64 H-bond28 vdW63,72
F3616.51x51	0.98	0.97	Aromatic	AFE28,29,63,64,70,74,77 vdW72
F3626.52x52	0.93	0.97	Aromatic	AFE9,27,33,35,63,64,73,74,76
A3837.35x35	0.59	0.68	Hydrophobic
N3867.38x38	1.00	0.93	Polar	vdW27,35,70,72,73,74,77 H-bond9,27,64,67
W3877.39x39	0.56	0.53	Aromatic	AFE28 H-bond9,66,76
Y3907.41x41	1.00	0.97	Aromatic	vdW27,63,70,72,74,77 H-bond9,64,76 AFE28,29

^aResidue positions use sequence numbers and GPCRdb generic numbers in superscript.⁸⁵ Some positions from publications did not match the current GPCRdb positions; in such cases, the latter were used (see Discussion).

^bThe most frequently interacting residues for the training set.

^cThe most frequently interacting residues for the literature set.

^dSpecific contacts from the literature.