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 | GW7647 | Ligand Info | |||
| Canonical SMILES | CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3 | ||||
| InChI | 1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33) | ||||
| InChIKey | PKNYXWMTHFMHKD-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3392731 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6KB3 X-ray structure of human PPARalpha ligand binding domain-GW7647 co-crystals obtained by delipidation and cross-seeding | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
MTADLKSLAK
208 RIYEAYLKNF218 NMNKVKARVI228 LSGPFVIHDM244 ETLCMAEKTL254 VAKLVAKEAE 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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|
|
ASN219
4.046
MET220
4.830
ILE241
3.339
LEU247
3.072
ALA250
4.100
GLU251
3.904
LEU254
4.078
VAL255
3.962
ILE272
3.547
PHE273
2.674
CYS275
3.099
CYS276
2.850
GLN277
3.025
THR279
2.687
SER280
2.808
THR283
2.766
GLU286
4.500
TYR314
2.579
|
|||||
| PDB ID: 6KB8 X-ray structure of human PPARalpha ligand binding domain-GW7647 co-crystals obtained by cross-seeding | ||||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [1] |
| PDB Sequence |
MTADLKSLAK
208 RIYEAYLKNF218 NMNKVKARVI228 LSGPFVIHDM244 ETLCMAEKTL254 VAKLVQNKEA 268 EVRIFHCCQC278 TSVETVTELT288 EFAKAIPGFA298 NLDLNDQVTL308 LKYGVYEAIF 318 AMLSSVMNKD328 GMLVAYGNGF338 ITREFLKSLR348 KPFCDIMEPK358 FDFAMKFNAL 368 ELDDSDISLF378 VAAIICCGDR388 PGLLNVGHIE398 KMQEGIVHVL408 RLHLQSNHPD 418 DIFLFPKLLQ428 KMADLRQLVT438 EHAQLVQIIK448 KTESDAALHP458 LLQEIYRDMY 468
|
|||||
|
|
ASN219
4.160
MET220
4.784
ILE241
3.297
LEU247
3.032
ALA250
4.165
GLU251
3.801
LEU254
4.040
VAL255
3.968
ILE272
3.550
PHE273
2.757
CYS275
3.036
CYS276
2.822
GLN277
3.145
THR279
2.657
SER280
2.782
THR283
2.787
GLU286
4.876
TYR314
2.548
|
|||||
| PDB ID: 6KAY X-ray structure of human PPARalpha ligand binding domain-GW7647 co-crystals obtained by soaking | ||||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [1] |
| PDB Sequence |
MTADLKSLAK
208 RIYEAYLKNF218 NMNKVKARVI228 LSPPFVIHDM244 ETLCMAEKTL254 VAKLNKEAEV 270 RIFHCCQCTS280 VETVTELTEF290 AKAIPGFANL300 DLNDQVTLLK310 YGVYEAIFAM 320 LSSVMNKDGM330 LVAYGNGFIT340 REFLKSLRKP350 FCDIMEPKFD360 FAMKFNALEL 370 DDSDISLFVA380 AIICCGDRPG390 LLNVGHIEKM400 QEGIVHVLRL410 HLQSNHPDDI 420 FLFPKLLQKM430 ADLRQLVTEH440 AQLVQIIKKT450 ESDAALHPLL460 QEIYRDMY |
|||||
|
|
ASN219
4.371
MET220
4.930
ILE241
3.334
LEU247
3.125
ALA250
4.033
GLU251
3.988
LEU254
4.121
VAL255
3.819
ILE272
3.622
PHE273
2.658
CYS275
3.083
CYS276
2.850
GLN277
3.105
THR279
2.739
SER280
2.886
THR283
2.819
GLU286
4.928
TYR314
2.445
|
|||||
| PDB ID: 7BQ3 X-ray structure of human PPARalpha ligand binding domain-GW7647-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | ||||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [1] |
| PDB Sequence |
DLKSLAKRIY
211 EAYLKNFNMN221 KVKARVILSG231 PPFVIHDMET246 LCMAEKTLVA256 KNKEAEVRIF 273 HCCQCTSVET283 VTELTEFAKA293 IPGFANLDLN303 DQVTLLKYGV313 YEAIFAMLSS 323 VMNKDGMLVA333 YGNGFITREF343 LKSLRKPFCD353 IMEPKFDFAM363 KFNALELDDS 373 DISLFVAAII383 CCGDRPGLLN393 VGHIEKMQEG403 IVHVLRLHLQ413 SNHPDDIFLF 423 PKLLQKMADL433 RQLVTEHAQL443 VQIIKKTESD453 AALHPLLQEI463 YRDMY |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2VN or .2VN2 or .2VN3 or :32VN;style chemicals stick;color identity;select .A:219 or .A:220 or .A:241 or .A:247 or .A:250 or .A:251 or .A:254 or .A:255 or .A:272 or .A:273 or .A:275 or .A:276 or .A:277 or .A:279 or .A:280 or .A:283 or .A:286 or .A:314 or .A:317 or .A:318 or .A:320 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:440 or .A:444 or .A:456 or .A:460 or .A:464; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN219
4.098
MET220
3.983
ILE241
3.069
LEU247
3.162
ALA250
3.784
GLU251
3.830
LEU254
4.013
VAL255
2.999
ILE272
3.847
PHE273
2.567
CYS275
3.116
CYS276
3.013
GLN277
3.023
THR279
2.969
SER280
3.055
THR283
3.086
GLU286
4.735
TYR314
2.466
|
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| 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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