Binding energy and interactions of potential active compounds on RAS signaling pathway.
| Protein | Ligand | PubChem ID | Binding energy (kcal mol−1) | Hydrogen bond interactions | Hydrophobic interactions |
|---|---|---|---|---|---|
| Amino acid residue | Amino acid residue | ||||
| AKT1 (PDB ID: 1UNQ) | Vitamin E | 14985 | −5.5 | N/A | Glu40, Leu52, Lys39 |
| Ala50, Asp46, Gln47 | |||||
| Pro51, Tyr38, Pro42 | |||||
| Monopalmitin | 14900 | −5.3 | Glu95, Glu91 | Val90, Leu12, Trp11 | |
| Glu40, Lys39, Pro24 | |||||
| His13 | |||||
| Octyl adipate | 7641 | −4.8 | Leu52, Lys39 | Ala50, Glu40, Pro42 | |
| Tyr38, Gln47 | |||||
| PRKCA (PDB ID: 3IW4) | Monopalmitin | 14900 | −6.7 | Leu393, Lys396, Asp395 | Leu394, Pro398, Lys478 |
| Asn660 | Pro397, Ile667, Arg608 | ||||
| Val664, Gln402 | |||||
| Octyl adipate | 7641 | −6.2 | N/A | Pro397, Pro398, Gln402 | |
| Asn660, Lys396, Leu394 | |||||
| Gln662, Asp395, Glu552 | |||||
| Val664 | |||||
| Loliolid | 100332 | −5.8 | Arg608, His476, Asp472 | Glu474, Glu609, Gln548 | |
| Glu552 | Asn607, Met551, Ile667 | ||||
| Phytol | 5366244 | −5.6 | Asp395, Leu393, Lys396 | Asn660, Glu552, Gln662 | |
| His553, Ser549, Gln548 | |||||
| Val664, Gln402, Pro398 | |||||
| Pro397 | |||||
| Methyl elaidolinoleate | 5367462 | −5.3 | Lys396, Asn660 | Gln402, Val664, Pro397 | |
| Pro398, Glu552, Gln662 | |||||
| His553, Glu545, Ser549 | |||||
| Asp539, Leu393, Asp395 | |||||
| Oleic acid | 445639 | −4.9 | Asp395, Asn660 | Gln402, Leu394, Lys396 | |
| Gln662, Glu552, Pro398 | |||||
| Pro397, Val664 | |||||
| Palmitic acid | 985 | −4.7 | Asn660, Lys396, Leu393 | Leu394, Gln662, Asp395 | |
| Gln402, Pro398, Glu552 | |||||
| Val664, Gln548 | |||||
| Stearic acid | 5281 | −4.2 | Asn660, Leu393, Lys396 | Gln402, Arg608, Pro398 | |
| Glu418, Lys478, Pro666 | |||||
| His665, Val664 | |||||
| PLA2G2A (PDB ID: 1KVO) | Octyl adipate | 7641 | −6.2 | N/A | Phe63, Asn1, Lys62 |
| Val3, Tyr111, His6 | |||||
| Leu2 | |||||
| Stearic acid | 5281 | −6.0 | Val30 | Cys28, Phe23, Gly29 | |
| Tyr111, Val3, Tyr112 | |||||
| Asn114 | |||||
| Loliolid | 100332 | −5.8 | Lys115 | Thr121, Gly32, Arg33 | |
| Lys52, Asp48, Cys49 | |||||
| Oleic acid | 445639 | −5.2 | Val3 | Phe63, Lys62, Phe23 | |
| Tyr111, His6, Leu2 | |||||
| Asn1 | |||||
| Palmitic acid | 985 | −4.2 | Tyr112, Gly25, Asn114, Phe23 | Tyr111, His6, Val3 | |
| Leu2, Ser113 | |||||
| 1-Methyl-3-piperidinol | 98016 | −4.3 | Cys28, Phe23, Gly25 | Val30 | |
| Tyr112, Asn114 | |||||
| PLA2G4A (PDB ID: 1BCI) | Stearic acid | 5281 | −4.4 | Glu88 | Thr90, Phe49, Arg57 |
| Glu47 | |||||
| Oleic acid | 445639 | −3.4 | Ile78 | Glu76, Phe77, Pro54 | |
| Thr53, Leu79, Tyr16 | |||||
| Palmitic acid | 985 | −3.1 | Ala94 | Asn64, Asn95, Arg61 | |
| His62, Phe63, Asp43 |