Table 2 Affinities of candidate molecules binding to target proteins
Candidate molecule | Target Protein ID | Binding affinity (kcal/mol) | Hydrophobic contacta | Hydrogen bond and its length |
|---|---|---|---|---|
Aspirin | PKM_6ttf | -6.5 | 4 | Arg106(3.02); Arg43(2.83); Asn70(3.09) |
LEP_7z3q | -5.1 | 8 | / | |
HK2_5HFU | -5.5 | 6 | Glu48(2.80) | |
Metformin | PKM_6ttf | -5.4 | 2 | Asp113(3.05); Thr114(2.95); Lys115(3.15); Ser243(3.15); Lys270(2.96); Glu272(3.16); Asp296(3.19) |
LEP_7z3q | -4.8 | / | Thr33(2.96); Asn567(3.16); Asn566(3.04); Asp617(3.10) | |
HK2_5HFU | -5.3 | 3 | Arg462(3.08); Ser70(2.94); Thr71(3.07); Pro72(3.04) | |
Pravastatin | PKM_6ttf | -6.5 | 8 | Asn210(2.91); Ser243(3.16); Lys270(3.21); Arg73(2.83); Asn75(3.05); Ser77(3.10) |
LEP_7z3q | -6.3 | 12 | Leu471(2.90) | |
HK2_5HFU | -6.7 | 6 | Arg373(3.14); Arg426(2.97); Arg433(3.11); Asp33(2.94); Leu31(2.94) | |
Berberine | PKM_6ttf | -6.5 | 4 | Arg447(3.12); Thr41(2.94) |
LEP_7z3q | -6.6 | 7 | Thr33(3.28); Asn566(3.06) | |
HK2_5HFU | -7.2 | 7 | Lys418(3.21) | |
Baicalein | PKM_6ttf | -8.5 | 11 | Lys115(2.80); Ser243(2.93) |
LEP_7z3q | -7.7 | 5 | Arg149(3.02); Val110(3.20) | |
HK2_5HFU | -8.0 | 10 | / | |
Luteolin | PKM_6ttf | -8.4 | 8 | Gly468(2.87); Asn70(2.80); Met69(2.88); Ile65(2.92) |
LEP_7z3q | -7.3 | 6 | Pro502(2.98); His467(2.90) | |
HK2_5HFU | -8.9 | 10 | His244(2.70) |