Binding energy and interactions of potential active compounds on PPAR signaling pathway.
| Protein | Ligand | PubChem ID | Binding energy (kcal mol−1) | Hydrogen bond interactions | Hydrophobic interactions |
|---|---|---|---|---|---|
| amino acid residue | Amino acid residue | ||||
| NR1H3 (PDB ID: 2ACL) | α-Amyrin | 73170 | −9.7 | Asn394 | His395, His397, Glu346 |
| Pro242, Arg404, Asp241 | |||||
| Ser244, Gln243, Glu291 | |||||
| Clionasterol | 457801 | −8.1 | Asn385 | Arg251, Trp236, Lys326 | |
| Ile238, Glu394, Pro240 | |||||
| Ala391, Leu400, Ala398 | |||||
| Asp229, Lys395, Glu322 | |||||
| Glu388, Pro237 | |||||
| Methyl elaidolinoleate | 5367462 | −5.3 | Lys408 | Glu390, Arg404, Phe340 | |
| Pro336, Glu339, Ala343 | |||||
| Asp379, Pro386 | |||||
| Oleic acid | 445639 | −4.9 | N/A | Glu390, Lys408, Arg342 | |
| Glu339, Pro386, Pro240 | |||||
| Glu346, Tyr397, Met407 | |||||
| Arg404 | |||||
| 9,12,15-Octadecatrienol | 5367327 | −4.8 | Glu339 | Ala343, Asp379, Glu390 | |
| Lys408, Glu346, Ala387 | |||||
| Pro240, Pro386, Arg342 | |||||
| Linolenyl alcohol | 6436081 | −4.8 | N/A | Arg248, Leu294, Gln429 | |
| Ile299, Val331, Leu329 | |||||
| Ala325, Gln33, Arg302 | |||||
| Asp295, Val298, Lys431 | |||||
| PPARA (PDB ID: 3SP6) | α-Amyrin | 73170 | −7.4 | N/A | Asp353, Glu356, Glu439 |
| Asp432, Phe361, Leu436 | |||||
| Asp360, Pro357 | |||||
| Clionasterol | 457801 | −6.7 | Lys345 | Asp360, Pro357, Glu439 | |
| His440, Leu443, Asp353 | |||||
| Glu356 | |||||
| Squalene | 638072 | −6.0 | N/A | Tyr334, Asn336, Ala333 | |
| Thr279, Leu254, Il2901 | |||||
| Val332, Ile241, Glu251 | |||||
| Ala250, Cys275, Cys278 | |||||
| Val255 | |||||
| Stearic acid | 5281 | −5.7 | N/A | Phe361, Asp432, Leu436 | |
| Glu439, His440, Leu443 | |||||
| Asp353, Gln442, Ile446 | |||||
| Pro357, Lys358 | |||||
| Oleic acid | 445639 | −5.3 | N/A | Leu254, Val255, Il2901 | |
| Ala250, Ala333, Asn219 | |||||
| Thr283, Met320, Leu321 | |||||
| Val324, Ile317, Thr279 | |||||
| Tyr334, Cys275, Glu251 | |||||
| Cyclopentaneundecanoic acid methyl ester | 535041 | −5.2 | Ala333 | Asn219, Gly335, Leu331 | |
| Tyr334, Thr283, Met220 | |||||
| Glu286, Phe218, Met320 | |||||
| Leu321, Ile317, Thr279 | |||||
| Val324, Val332 | |||||
| Methyl elaidolinoleate | 5367462 | −4.7 | N/A | Asp432, Leu436, Phe361 | |
| Asp360, Leu443, Gln442 | |||||
| Glu439, Pro357, Gln435 | |||||
| Palmitic acid | 985 | −4.5 | N/A | Val255, Lys257, Leu258 | |
| Leu254, Ile241, Ala333 | |||||
| Il2901, Cys275, Thr279 | |||||
| Tyr334, Cys278 | |||||
| Citronellylacetone | 102604 | −4.4 | N/A | Lys364, Asp360, Pro357 | |
| Phe361, Glu439, Gln435 | |||||
| Asp432, Leu436 | |||||
| 9,12,15-Octadecatrienol | 5367327 | −4.4 | Thr307, Asn303 | Gly390, Leu690, Ser688 | |
| Gln691, Val306, Glu462 | |||||
| Arg465, Asp466, Lys310 | |||||
| Pro389 | |||||
| Linolenyl alcohol | 6436081 | −3.6 | Asn393, Asp304 | Ile397, Leu391, Leu300 | |
| Leu302, Asn303, Val394 | |||||
| PPARB (PDB ID: 5U3Q) | α-Amyrin | 73170 | −8.5 | N/A | Arg407, Val410, Met440 |
| Tyr441, Pro362, Thr411 | |||||
| Tyr284, Glu288 | |||||
| Clionasterol | 457801 | −6.8 | N/A | Pro268, His181, Lys265 | |
| Ser266, Ser271, Glu262 | |||||
| Lys265, Glu262, Ser271 | |||||
| Stearic acid | 5281 | −5.7 | N/A | Ser271, Glu262, Lys265 | |
| Ser266, Pro268, Ser271 | |||||
| 9,12,15-Octadecatrienol | 5367327 | −5.2 | Thr411, Tyr441 | Met440, Pro362, Glu288 | |
| Tyr284, Arg361 | |||||
| Palmitic acid | 985 | −5.0 | Thr411, Arg407 | Val410, Arg361, Tyr284 | |
| Asp360, Pro362, Tyr441 | |||||
| Met440 | |||||
| Oleic acid | 445639 | −4.9 | N/A | Asp360, Pro362, Tyr284 | |
| Val410, Met440, Tyr441 | |||||
| Thr411 | |||||
| Citronellylacetone | 102604 | −4.8 | Tyr441 | Met440, Thr411, Tyr284 | |
| Asp360, Pro362 | |||||
| Methyl elaidolinoleate | 5367462 | −4.7 | N/A | Tyr441, Met440, Thr411 | |
| Arg407, Val410, Glu288 | |||||
| Tyr284, Pro362, Arg361 | |||||
| Cyclopentaneundecanoic acid methyl ester | 535041 | −4.7 | N/A | Pro362, Tyr441, Thr411 | |
| Met440, Val410, Arg407 | |||||
| Arg361, Glu288, Tyr284 | |||||
| Linolenyl alcohol | 6436081 | −4.6 | Tyr441 | Arg361, Tyr284, Met440 | |
| Glu288, Thr411, Pro362 | |||||
| PPARG (PDB ID: 3E00) | α-Amyrin | 73170 | −8.4 | N/A | Glu207, Val372, Asn335 |
| Arg234, Asn375, Arg202 | |||||
| Glu203, Asp166, Val163 | |||||
| Arg164 | |||||
| Clionasterol | 457801 | −7.3 | Asn375 | Asp166, Val372, Val163 | |
| Arg164, Lys165, Glu208 | |||||
| Glu207, Arg202, Glu203 | |||||
| Lys336, Asn335, Ala371 | |||||
| Loliolide | 100332 | −7.1 | Arg202, Glu351 | Thr162, Leu167, Asp337 | |
| Lys336, Gln193, Tyr189 | |||||
| Thr168, Tyr169, Tyr192 | |||||
| Stearic acid | 5281 | −5.6 | N/A | Val163, Arg164, Val205 | |
| Glu203, Arg202, Lys336 | |||||
| Val372, Ala376, Asn375 | |||||
| Asp166, Glu208, Glu207 | |||||
| Gln206 | |||||
| Citronellylacetone | 102604 | −5.0 | N/A | Lys354, Lys336, Arg350 | |
| Leu167, Tyr192, Gln193 | |||||
| Tyr169, Tyr189, Asp337 | |||||
| Thr168 | |||||
| Oleic acid | 445639 | −4.9 | Lys354, Glu351 | Thr168, Lys336, Arg202 | |
| Tyr192, Leu167, Tyr169 | |||||
| Asp337, Arg350, Gln193 | |||||
| 9,12,15-Octadecatrienol | 5367327 | −4.8 | Asp337 | Tyr192, Tyr169, Tyr189 | |
| Thr168, Glu351, Glu369 | |||||
| Val372, Lys336, Arg350 | |||||
| Leu167, Gln193 | |||||
| Linolenyl alcohol | 6436081 | −4.7 | Glu448 | Ser380, Lys381, Pro366 | |
| Asp441, Phe370, Glu369 | |||||
| Lys373, Gln444, Asp379 | |||||
| Asn377 | |||||
| Palmitic acid | 985 | −4.6 | N/A | Tyr189, Tyr169, Glu351 | |
| Gln193, Lys354, Lys336 | |||||
| Arg350, Thr168, Leu167 | |||||
| Asp337, Tyr192 | |||||
| Methyl elaidolinoleate | 5367462 | −4.3 | N/A | Lys336, Arg202, Asn335 | |
| Glu203, Arg234, Asn375 | |||||
| Glu207, Lys157, Val205 | |||||
| Val372, Glu378, Gln206 | |||||
| Val163 | |||||
| FABP3 (PDB ID: 5HZ9) | α-Amyrin | 73170 | −10.0 | N/A | Leu24, Thr30, Gly27 |
| Gly25, Val26, Phe28 | |||||
| Thr30, Asp77, Phe28 | |||||
| Arg79 | |||||
| Stearic acid | 5281 | −9.0 | N/A | Phe28, Gln32, Phe58 | |
| Val26, Thr122, Asp77 | |||||
| Thr30, Lys59, Val33 | |||||
| Thr57, Lys22, Ala29 | |||||
| Monopalmitin | 14900 | −8.6 | Phe58, Thr57 | Phe28, Gln32, Val33 | |
| Octyl adipate | 7641 | −8.5 | N/A | Phe28, Val33, Gln32 | |
| Ala29, Phe58, Met36 | |||||
| Val33, Thr57 | |||||
| 9,12,15-Octadecatrienol | 5367327 | −7.6 | Thr57, Phe58 | Gly27, Gly25, Phe28 | |
| Gln32, Ala29 | |||||
| Cyclopentaneundecanoic acid methyl ester | 535041 | −7.4 | N/A | Gly27, Phe28, Phe58 | |
| Lys22, Thr57, Gln32 | |||||
| Citronellylacetone | 102604 | −7.2 | Lys22 | Thr57, Gln32, Ala29 | |
| Oleic acid | 445639 | −7.1 | N/A | Gly27, Gly25, Gln32 | |
| Ala29, Phe28 | |||||
| Methyl elaidolinoleate | 5367462 | −7.0 | N/A | Gly25, Gly27, Ala29 | |
| Phe58, Lys22, Phe28 | |||||
| Palmitic acid | 985 | −6.9 | Gly25 | Phe28, Gly27, Gln32 | |
| Ala29, Val33, Met36 | |||||
| Thr57 | |||||
| FABP4 (PDB ID: 3P6D) | α-Amyrin | 73170 | −8.5 | Asn59 | Ser55, Val32, Thr29 |
| Ala28, Lys58, Phe57 | |||||
| Stearic acid | 5281 | −6.5 | N/A | Ser1, Ile49, Asp47 | |
| Leu66, Leu86, Gly88 | |||||
| Met0 | |||||
| Methyl elaidolinoleate | 5367462 | −5.3 | Gly88 | Asp87, Leu86, Ser1 | |
| Asp47, Ile65, Leu66 | |||||
| Met0 | |||||
| Cyclopentaneundecanoic acid methyl ester | 535041 | −5.0 | N/A | Ser1, Met0, Leu86 | |
| Leu66, Asp47, Ile49 | |||||
| Citronellylacetone | 102604 | −4.5 | Lys120 | Lys100, Met119, Ser101 | |
| 9,12,15-Octadecatrienol | 5367327 | −4.4 | N/A | Leu86, Leu66, Asp47 | |
| Ile49, Ser1 | |||||
| Oleic acid | 445639 | −4.4 | Leu86, Gly88 | Asp87, Leu66, Asp47 | |
| Ser1 | |||||
| Linolenyl alcohol | 6436081 | −4.4 | Gly88, Leu86 | Asp87, Cys1, Leu66 | |
| Ser1, Met0 | |||||
| Palmitic acid | 985 | −4.0 | Leu86 | Thr85, Gly88, Met0 | |
| Leu66 |