Table 3 Binding energy and binding site analysis of native ligand and corresponding targets.
Target | Binding energy of native ligand to the target site | Hydrogen bond interactions | Hydrophobic interactions | Hydrocarbon interaction | |
|---|---|---|---|---|---|
1 | HSP90AA1 | −7.1181 | Ser52、Thr184、Asp93 | Met98、Phe138、Phe22、Ala111、Trp162、Val150 | |
2 | STAT3 | −8.0222 | Gln643、Asn646、Lys642 | Asp566、Lys573、Asp334 | |
3 | HSP90AB1 | −6.8759 | Asp88、Thr179 | Ala50、Lys53、Asp49、Val145、Phe133、Met93 | |
4 | EP300 | −7.1732 | Gln1455、Ser1400 | Pro1440、Leu1463、Pro1458、Ile1457 | Glu1442、Pro1452 |
5 | CD4 | −4.4335 | Glu77、Asp80、Asn30 | Tyr82、Asp78 | |
6 | NR1H4 | −12.3279 | Arg264、Asn283、Arg351 | Val297、Arg331、Tyr369、Met328、Tyr361、Leu287、Leu348、Ile335 | |
7 | TLR4 | −4.9941 | Lys388、Phe367、Asp395、Gly389 | Phe367、Asp395、Gly389 |
