Table 3 Top 5 residues of receptor and ligand (bromelain) which contribute to the BFE of the docked complexes based on HawkDock analysis
Target receptor | Receptor residues | BFE contributed (kcal/mol) | Bromelain residues | BFE contributed (kcal/mol) |
|---|---|---|---|---|
EGFR | Arg889 His888 Leu887 Asp954 Ile953 | -8.66 -4.11 -3.26 -2.97 -2.81 | Arg112 Arg70 Trp67 Arg115 Tyr61 | -7.46 -6.23 -5.27 -4.88 -3.93 |
mTOR | Arg2109 Tyr2105 Glu2032 Phe2039 His2106 | -10.5 -7.26 -5.30 -4.16 -3.26 | Asp204 Glu68 Arg70 Tyr61 Trp67 | -8.14 -6.10 -5.08 -4.87 -4.77 |
BCL2 | Phe121 Asn169 Arg124 Glu162 Thr122 | -6.51 -5.60 -3.37 -2.74 -2.45 | Tyr61 Trp67 Phe69 Lys64 Leu156 | -5.30 -4.48 -4.13 -3.22 -1.96 |
PIK3CA | Asn331 Asp395 Asp578 Trp498 Tyr392 | -8.64 -6.87 -5.67 -5.34 -4.42 | Arg70 Trp67 Arg115 Leu156 Tyr61 | -11.78 -5.82 -5.30 -4.86 -3.37 |
β-catenin | Arg225 His265 Glu226 Leu229 His224 | -13.60 -6.71 -2.63 -2.40 -2.29 | Glu68 Trp67 Phe69 Arg112 Tyr61 | -6.81 -4.44 -4.19 -3.10 -2.95 |