Residue ELDA EGGA Radius Residue ELDA EGGA Radius Phe345 -21.04 -11.61 2.5 Thr108 0.90 1.03 8.5 Ile183 -15.99 -7.57 3.5 Val86 0.30 0.27 8.5 Asp110 -122.78 -112.21 4.0 Cys181 -2.68 -2.97 9.0 His349 -8.44 -1.97 5.0 Leu109 -0.83 -0.81 9.0 Trp342 -9.31 -5.53 5.0 Ser165 -2.17 -2.05 9.0 Tyr365 -7.15 -5.72 5.0 Ser184 0.93 0.87 9.0 Val111 -7.47 -1.56 5.0 Ser193 -4.44 -0.83 9.0 Val107 -15.07 -4.08 5.5 Ser196 -0.58 -0.88 9.0 Thr369 -8.70 -1.68 6.0 Thr115 1.19 0.77 9.0 Phe346 -13.87 -10.86 6.5 Thr368 -1.51 -1.85 9.0 Try373 -13.42 -5.94 6.5 Val350 -1.52 -1.52 9.0 Cys114 7.70 9.41 7.0 Met113 1.65 -0.83 9.5 Ser182 2.70 3.40 7.0 Thr353 0.72 0.10 9.5 Val189 -11.55 -7.16 7.0 Val78 -0.68 -0.23 9.5 Leu168 0.63 0.28 7.5 Asn173 -0.99 -1.46 10.0 Phe106 -7.35 -3.13 7.5 Asn185 -3.43 -4.43 10.0 Phe188 -3.85 -4.78 7.5 Asn352 2.70 2.84 10.0 Ser192 -7.77 -6.16 7.5 Leu89 -1.49 -2.00 10.0 Val82 3.52 5.39 8.0 Phe197 0.28 0.44 10.0 Gly372 1.56 1.33 8.5 Thr348 0.04 -0.67 10.0 Met112 2.19 1.85 8.5 Trp370 0.50 0.27 10.0

Table 2: Individual amino acid residue contribution as a function of the radius size. Energies are given in kcal·mol-1. In red, residues pointed as interacting to eticlopride in the crystallographic data; in blue, residues with important contributions to the energy, but not mentioned in the analysis of crystal measurements. LDA and GGA are expressed in kcal·mol-1; radius in Å.