Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86591 | Target Info | |||
| Target Name | Peroxisome proliferator-activated receptor alpha (PPARA) | ||||
| Synonyms | Peroxisome proliferater-activated receptor alpha; PPARalpha; PPAR-alpha; PPAR; Nuclear receptor subfamily 1 group C member 1; NR1C1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | PPARA | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Fenofibric acid | Ligand Info | |||
| Canonical SMILES | CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl | ||||
| InChI | 1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) | ||||
| InChIKey | MQOBSOSZFYZQOK-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 64929 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7BQ0 X-ray structure of human PPARalpha ligand binding domain-fenofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | ||||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [1] |
| PDB Sequence |
MTADLKSLAK
208 RIYEAYLKNF218 NMNKVKARVI228 LSGKASNNPP238 FVIHDMETLC248 MAEKTLVAKL 258 VANGIQNKEA268 EVRIFHCCQC278 TSVETVTELT288 EFAKAIPGFA298 NLDLNDQVTL 308 LKYGVYEAIF318 AMLSSVMNKD328 GMLVAYGNGF338 ITREFLKSLR348 KPFCDIMEPK 358 FDFAMKFNAL368 ELDDSDISLF378 VAAIICCGDR388 PGLLNVGHIE398 KMQEGIVHVL 408 RLHLQSNHPD418 DIFLFPKLLQ428 KMADLRQLVT438 EHAQLVQIIK448 KTESDAALHP 458 LLQEIYRDMY468
|
|||||
|
|
ILE241
3.873
LEU247
3.502
ALA250
4.781
THR253
4.650
LEU254
2.918
LYS257
2.808
ILE272
3.292
PHE273
2.999
CYS275
3.337
CYS276
3.014
GLN277
3.270
THR279
2.563
SER280
2.668
GLU282
4.682
TYR314
2.671
PHE318
3.522
VAL332
4.025
|
|||||
| PDB ID: 6LX4 X-ray structure of human PPARalpha ligand binding domain-fenofibric acid co-crystals obtained by delipidation and co-crystallization | ||||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [1] |
| PDB Sequence |
MTADLKSLAK
208 RIYEAYLKNF218 NMNKVKARVI228 LSGKASNNPP238 FVIHDMETLC248 MAEKTLVAKL 258 VANGIQNKEA268 EVRIFHCCQC278 TSVETVTELT288 EFAKAIPGFA298 NLDLNDQVTL 308 LKYGVYEAIF318 AMLSSVMNKD328 GMLVAYGNGF338 ITREFLKSLR348 KPFCDIMEPK 358 FDFAMKFNAL368 ELDDSDISLF378 VAAIICCGDR388 PGLLNVGHIE398 KMQEGIVHVL 408 RLHLQSNHPD418 DIFLFPKLLQ428 KMADLRQLVT438 EHAQLVQIIK448 KTESDAALHP 458 LLQEIYRDMY468
|
|||||
|
|
ILE241
3.729
LEU247
3.457
ALA250
4.922
THR253
4.856
LEU254
2.986
LYS257
2.361
ILE272
2.868
PHE273
2.986
CYS275
3.290
CYS276
3.028
GLN277
3.226
THR279
2.553
SER280
2.559
GLU282
4.953
TYR314
2.479
ILE317
4.932
PHE318
3.379
|
|||||
| PDB ID: 6L36 X-ray structure of human PPARalpha ligand binding domain-GW9662-fenofibric acid co-crystals obtained by delipidation and co-crystallization | ||||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [1] |
| PDB Sequence |
TADLKSLAKR
209 IYEAYLKNFN219 MNKVKARVIL229 SGKASNNPPF239 VIHDMETLCM249 AEKTLVAKLV 259 ANGIQNKEAE269 VRIFHCCQCT279 SVETVTELTE289 FAKAIPGFAN299 LDLNDQVTLL 309 KYGVYEAIFA319 MLSSVMNKDG329 MLVAYGNGFI339 TREFLKSLRK349 PFCDIMEPKF 359 DFAMKFNALE369 LDDSDISLFV379 AAIICCGDRP389 GLLNVGHIEK399 MQEGIVHVLR 409 LHLQSNHPDD419 IFLFPKLLQK429 MADLRQLVTE439 HAQLVQIIKK449 TESDAALHPL 459 LQEIYRDMY
|
|||||
|
|
PHE273
3.252
CYS276
3.127
GLN277
3.052
SER280
2.942
TYR314
2.714
PHE318
3.860
PHE351
3.980
ILE354
3.122
MET355
4.246
HIS440
2.905
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | PPARAlpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. iScience. 2020 Oct 23;23(11):101727. | ||||
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