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 | Deoxy-Bigchap | Ligand Info | |||
| Canonical SMILES | CC(CCC(=O)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C | ||||
| InChI | 1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1 | ||||
| InChIKey | OJSUWTDDXLCUFR-HGZMBBKESA-N | ||||
| PubChem Compound ID | 446320 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1I7G CRYSTAL STRUCTURE OF THE LIGAND BINDING DOMAIN FROM HUMAN PPAR-ALPHA IN COMPLEX WITH THE AGONIST AZ 242 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
ETADLKSLAK
208 RIYEAYLKNF218 NMNKVKARVI228 LSGSNNPPFV240 IHDMETLCMA250 EKTLQNKEAE 269 VRIFHCCQCT279 SVETVTELTE289 FAKAIPGFAN299 LDLNDQVTLL309 KYGVYEAIFA 319 MLSSVMNKDG329 MLVAYGNGFI339 TREFLKSLRK349 PFCDIMEPKF359 DFAMKFNALE 369 LDDSDISLFV379 AAIICCGDRP389 GLLNVGHIEK399 MQEGIVHVLR409 LHLQSNHPDD 419 IFLFPKLLQK429 MADLRQLVTE439 HAQLVQIIKK449 TESDAALHPL459 LQEIYRDMY |
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| PDB ID: 2REW Crystal Structure of PPARalpha ligand binding domain with BMS-631707 | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [2] |
| PDB Sequence |
ETADLKSLAK
208 RIYEAYLKNF218 NMNKVKARVI228 LSGPPFVIHD243 METLCMAEKT253 LQNKEAEVRI 272 FHCCQCTSVE282 TVTELTEFAK292 AIPGFANLDL302 NDQVTLLKYG312 VYEAIFAMLS 322 SVMNKDGMLV332 AYGNGFITRE342 FLKSLRKPFC352 DIMEPKFDFA362 MKFNALELDD 372 SDISLFVAAI382 ICCGDRPGLL392 NVGHIEKMQE402 GIVHVLRLHL412 QSNHPDDIFL 422 FPKLLQKMAD432 LRQLVTEHAQ442 LVQIIKKTES452 DAALHPLLQE462 IYRDM |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of the PPARalpha and -gamma ligand binding domain in complex with AZ 242; ligand selectivity and agonist activation in the PPAR family. Structure. 2001 Aug;9(8):699-706. | ||||
| REF 2 | Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators | ||||
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