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 | Pirinixic acid | Ligand Info | |||
| Canonical SMILES | CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C | ||||
| InChI | 1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18) | ||||
| InChIKey | SZRPDCCEHVWOJX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5694 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4BCR Structure of PPARalpha in complex with WY14643 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
KSLAKRIYEA
213 YLKNFNMNKV223 KARVILSGKA233 SNNPPFVIHD243 METLCMAEKT253 LVAKLVANGI 263 QNKEAEVRIF273 HCCQCTSVET283 VTELTEFAKA293 IPGFANLDLN303 DQVTLLKYGV 313 YEAIFAMLSS323 VMNKDGMLVA333 YGNGFITREF343 LKSLRKPFCD353 IMEPKFDFAM 363 KFNALELDDS373 DISLFVAAII383 CCGDRPGLLN393 VGHIEKMQEG403 IVHVLRLHLQ 413 SNHPDDIFLF423 PKLLQKMADL433 RQLVTEHAQL443 VQIIKKTESD453 AALHPLLQEI 463 YRD
|
|||||
|
|
ILE241
4.328
LEU247
3.913
ALA250
4.863
GLU251
3.162
LEU254
4.442
VAL255
3.678
LEU258
3.551
ILE263
3.869
LYS266
3.107
ARG271
3.307
ILE272
3.505
PHE273
3.990
HIS274
2.564
CYS275
3.548
CYS276
3.250
GLN277
3.982
CYS278
3.465
THR279
3.555
|
|||||
| PDB ID: 6KBA X-ray structure of human PPARalpha ligand binding domain-Wy14643 co-crystals obtained by co-crystallization | ||||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [2] |
| PDB Sequence |
DLKSLAKRIY
211 EAYLKNFNMN221 KVKARVILSG231 SNNPPFVIHD243 METLCMAEKT253 LVAKLVANGI 263 QNKEAEVRIF273 HCCQCTSVET283 VTELTEFAKA293 IPGFANLDLN303 DQVTLLKYGV 313 YEAIFAMLSS323 VMNKDGMLVA333 YGNGFITREF343 LKSLRKPFCD353 IMEPKFDFAM 363 KFNALELDDS373 DISLFVAAII383 CCGDRPGLLN393 VGHIEKMQEG403 IVHVLRLHLQ 413 SNHPDDIFLF423 PKLLQKMADL433 RQLVTEHAQL443 VQIIKKTESD453 AALHPLLQEI 463 YRDMY
|
|||||
|
|
ILE241
2.877
LEU247
2.568
ALA250
4.609
GLU251
2.114
LEU254
3.393
VAL255
2.831
LEU258
3.302
ILE263
3.605
LYS266
2.704
VAL270
4.622
ARG271
2.904
ILE272
3.140
PHE273
3.254
HIS274
2.812
CYS275
3.048
CYS276
2.833
GLN277
3.174
CYS278
3.266
THR279
3.104
|
|||||
| PDB ID: 6KB2 X-ray structure of human PPARalpha ligand binding domain-Wy14643 co-crystals obtained by soaking | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
DLKSLAKRIY
211 EAYLKNFNMN221 KVKARVILSG231 KASNNPPFVI241 HDMETLCMAE251 KTLVAKLVAN 261 GIQNKEAEVR271 IFHCCQCTSV281 ETVTELTEFA291 KAIPGFANLD301 LNDQVTLLKY 311 GVYEAIFAML321 SSVMNKDGML331 VAYGNGFITR341 EFLKSLRKPF351 CDIMEPKFDF 361 AMKFNALELD371 DSDISLFVAA381 IICCGDRPGL391 LNVGHIEKMQ401 EGIVHVLRLH 411 LQSNHPDDIF421 LFPKLLQKMA431 DLRQLVTEHA441 QLVQIIKKTE451 SDAALHPLLQ 461 EIYRDMY
|
|||||
|
|
ILE241
2.590
LEU247
2.603
ALA250
4.667
GLU251
1.978
LEU254
3.474
VAL255
2.792
LEU258
3.357
ILE263
3.569
LYS266
2.574
ALA268
4.942
VAL270
4.893
ARG271
3.275
ILE272
3.002
PHE273
3.388
HIS274
3.033
CYS275
3.166
CYS276
2.648
GLN277
3.158
CYS278
3.359
THR279
3.401
|
|||||
| PDB ID: 6KB7 X-ray structure of human PPARalpha ligand binding domain-Wy14643 co-crystals obtained by delipidation and cross-seeding | ||||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [2] |
| PDB Sequence |
DLKSLAKRIY
211 EAYLKNFNMN221 KVKARVILSG231 NNPPFVIHDM244 ETLCMAEKTL254 VAKLVANGIQ 264 NKEAEVRIFH274 CCQCTSVETV284 TELTEFAKAI294 PGFANLDLND304 QVTLLKYGVY 314 EAIFAMLSSV324 MNKDGMLVAY334 GNGFITREFL344 KSLRKPFCDI354 MEPKFDFAMK 364 FNALELDDSD374 ISLFVAAIIC384 CGDRPGLLNV394 GHIEKMQEGI404 VHVLRLHLQS 414 NHPDDIFLFP424 KLLQKMADLR434 QLVTEHAQLV444 QIIKKTESDA454 ALHPLLQEIY 464 RDMY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WY1 or .WY12 or .WY13 or :3WY1;style chemicals stick;color identity;select .A:241 or .A:247 or .A:250 or .A:251 or .A:254 or .A:255 or .A:258 or .A:263 or .A:266 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:275 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:283 or .A:314 or .A:317 or .A:318 or .A:321 or .A:324 or .A:330 or .A:331 or .A:332 or .A:333 or .A:339 or .A:354 or .A:355 or .A:358 or .A:440 or .A:444 or .A:453 or .A:460 or .A:464; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE241
2.746
LEU247
2.553
ALA250
4.730
GLU251
1.946
LEU254
3.423
VAL255
3.028
LEU258
3.209
ILE263
3.496
LYS266
2.678
ALA268
4.924
VAL270
4.562
ARG271
3.251
ILE272
3.126
PHE273
3.195
HIS274
2.781
CYS275
3.130
CYS276
2.732
GLN277
3.240
CYS278
3.304
THR279
3.323
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular mechanism of peroxisome proliferator-activated receptor Alpha activation by WY14643: a new mode of ligand recognition and receptor stabilization. J Mol Biol. 2013 Aug 23;425(16):2878-93. | ||||
| REF 2 | 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.