Table 3. Docking for protein Q8NIG9.
| Tested ligands | % | Sites | E.F.E.B.a | E.I.C., Ki b | Interactions with amino acids |
|---|---|---|---|---|---|
| Ferulic acid 1 | 2 | c. d.c | -9.62 | 89.12 nM | Asp100 Glu164 Leu181 Arg182 Asn185 Asp226 Glu233 Arg238 Asp239 Ser242 Leu243 Asn246 PPi700 Mg703 |
| 6 | c. d. | -7.78 | 1.99 uM | Ile70 Met73 Tyr93 Thr96 Asp100 Phe157 Arg182 Asn185 Leu187 PPi700 Mg703 | |
| 13 | 3 | -5.58 | 80.65 uM | Met1 Glu2 Asn3 Phe4 Tyr231 Lys232 Phe234 Asp235 Arg306 | |
| 8 | 4 | -5.51 | 92.16 uM | Met55 Leu56 Lys57 Arg62 Val98 Ser102 Ser103 Pro126 Trp127 | |
| 14 | 3 | -5.48 | 96.45 uM | Phe4 Thr6 Tyr231 Phe234 Asp235 Arg306 Lys313 | |
| 19 | 5 | -5.19 | 157.79 uM | Gln53 Gln54 Leu56 Lys57 Val58 Pro60 Leu63 | |
| Apocynin 2 | 4 | c. d. | -6.86 | 9.29 uM | Asp100 Glu164 Arg182 Asn185 Asp226 Glu233 Arg238 Asp239 Ser242 Leu243 PPi700 Mg703 |
| 60 | 1 | -5.35 | 119.64 uM | Gln68 Tyr76 Cys301 Asp302 Gly336 Ala337 Val338 Trp343 | |
| 11 | 1 | -5.25 | 134.28 uM | Gln68 Tyr69 Gly72 Tyr76 Trp298 Cys301 Asp302 Gly336 Ala337 Val338 | |
| Propyl gallate 3 | 40 | 1 | -5.86 | 50.71 uM | Ala65 Gln68 Thr69 Tyr76 Trp298 Cys301 Asp302 Ala303 Gly336 Val338 Pro340 Trp343 |
| 13 | 2 | -5.28 | 133.84 uM | Leu300 Cys301 Asp302 Ala303 Arg306 Leu307 His308 Phe329 Ala333 Ala337 | |
| Eugenol 4 | 3 | c. d. | -5.65 | 72.36 uM | Asp100 Glu164 Asn181 Arg182 Asn185 Asp226 Glu233 Arg238 Asp239 Ile241 Ser242 Leu243 Asn246 PPi700 |
| 31 | 2 | -5.12 | 177.48 uM | His299 Leu300 Cys301 Asp302 Ala303 Arg306 Leu307 His308 Glu309 Phe329 | |
| 19 | 2 | -5.07 | 193.10 uM | His299 Leu300 Cys301 Asp302 Ala303 Arg306 Leu307 His308 Phe329 Ala333 Ala337 | |
| 22 | 1 | -4.98 | 224.72 uM | Gln68 Thr69 Tyr76 Trp298 Cys301 Asp302 Gly336 Ala337 Val338 Trp343 | |
| Me-Dehydrozingerone 5 | 14 | 4 | -5.85 | 51.63 uM | Met55 Leu56 Lys57 Arg62 Val98 Ser102 Ser103 Pro126 Trp127 |
| 22 | 2 | -5.27 | 139.91 uM | His299 Leu300 Cys301 Asp302 Ala303 Arg306 Leu307 His308 Glu309 Phe329 | |
| 32 | 2 | -5.20 | 153.52 uM | Leu300 Cys301 Asp302 Ala303 Arg306 Leu307 His308 Phe329 Ala333 | |
| Eugenol dimer 6 | 14 | 1–2 | -6.69 | 12.41 uM | Gln68 Gly72 Tyr76 Trp298 Cys301 Asp302 Ala303 His308 Ala337 Val338 |
| 28 | 1–2 | -6.67 | 12.98 uM | Thr69 Gly72 Tyr76 Trp298 Leu300 Cys301 Asp302 Ala303 Phe329 Ala333 Ala337 Val338 Ala339 Pro340 Trp343 | |
| 10 | 1–2 | -6.27 | 25.41 uM | Leu36 Gln68 Thr69 Tyr76 Leu300 Cys301 Asp3Ala303 Phe329 Ala333 Gly336 Ala337 Val338 Trp343 | |
| 14 | 4 | -5.41 | 108.76 uM | Lys57 Val58 Arg62 Val98 Leu99 Ser102 Ser103 Asp104 Pro126 Trp127 | |
| Magnolol 7 | 29 | 1 | -6.91 | 8.56 uM | Gln68 Thr69 Gly72 Tyr76 Leu300 Cys301 Asp302 Phe329 Gly336 Ala337 Val338 Pro340 |
| 11 | 1–2 | -6.49 | 17.43 uM | Leu36 Gly72 Tyr76 Trp298 Leu300 Cys301 Asp302 Ala303 Phe329 Ala333 Ala337 Val338 Pro340 Trp343 | |
| 14 | 4 | -5.91 | 46.77 uM | Met55 Leu56 Lys57 Val58 Arg62 Val98 Ser102 Ser103 Pro126 Trp127 | |
| Ellagic acid 8 | 20 | 4 | -7.00 | 7.44 uM | Met55 Leu56 Lys57 Arg62 Val98 Ser102 Ser103 Pro126 |
| 36 | 1 | -6.68 | 12.64 uM | Ala65 Gln68 Thr69 Gly72 Tyr76 Asp302 Ala303 Gly336 Val338 Pro340 Trp343 | |
| 27 | 2 | -6.18 | 29.44 uM | Leu300 Cys301 Asp302 Ala303 Arg306 Leu307 His308 Phe329 Ala333 |
a E.F.E.B.: Estimated Free Energy of Binding.
b E.I.C., Ki: Estimated Inhibition Constant, Ki.
c c. d.: catalytic domain.