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 | 2-chloro-5-nitro-N-phenylbenzamide | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl | ||||
| InChI | 1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) | ||||
| InChIKey | DNTSIBUQMRRYIU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 644213 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6L38 X-ray structure of human PPARalpha ligand binding domain-GW9662-gemfibrozil co-crystals obtained by delipidation and co-crystallization | ||||||
| Method | X-ray diffraction | Resolution | 2.76 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
3.187
LEU247
2.926
ALA250
3.650
GLU251
4.590
LEU254
3.011
LYS257
3.229
LEU258
2.810
ASN261
2.443
ILE263
4.888
ILE272
4.062
HIS274
2.555
CYS275
3.823
CYS276
1.804
GLN277
3.714
|
|||||
| PDB ID: 6KYP X-ray structure of human PPARalpha ligand binding domain-GW9662-clofibric acid co-crystals obtained by delipidation and co-crystallization | ||||||
| Method | X-ray diffraction | Resolution | 2.86 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
2.906
LEU247
3.005
ALA250
3.126
GLU251
2.979
THR253
4.899
LEU254
2.946
LYS257
3.259
LEU258
3.376
ASN261
2.791
ILE263
3.742
ARG271
4.323
ILE272
3.680
HIS274
2.502
CYS275
1.800
CYS276
1.799
GLN277
4.404
|
|||||
| PDB ID: 6L37 X-ray structure of human PPARalpha ligand binding domain-GW9662-ciprofibrate co-crystals obtained by delipidation and co-crystallization | ||||||
| Method | X-ray diffraction | Resolution | 2.91 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
3.260
LEU247
3.232
ALA250
2.862
GLU251
3.086
THR253
2.881
LEU254
2.926
LYS257
2.700
LEU258
3.322
ASN261
2.894
ARG271
4.934
ILE272
4.014
HIS274
2.433
CYS275
1.803
CYS276
1.802
GLN277
3.530
|
|||||
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GW9 or .GW92 or .GW93 or :3GW9;style chemicals stick;color identity;select .A:241 or .A:247 or .A:250 or .A:251 or .A:254 or .A:257 or .A:258 or .A:261 or .A:263 or .A:271 or .A:272 or .A:274 or .A:275 or .A:276 or .A:277 or .A:278 or .A:279 or .A:282 or .A:321 or .A:324 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:339 or .A:455 or .A:456 or .A:457 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE241
3.143
LEU247
3.693
ALA250
3.638
GLU251
3.550
LEU254
2.816
LYS257
2.775
LEU258
3.546
ASN261
2.534
ILE263
3.281
ARG271
4.203
ILE272
2.991
HIS274
2.463
CYS275
1.802
CYS276
1.801
GLN277
3.501
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | PPARAlpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. iScience. 2020 Oct 23;23(11):101727. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.