Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58921 | Target Info | |||
| Target Name | Peroxisome proliferator-activated receptor gamma (PPAR-gamma) | ||||
| Synonyms | PPAR-gamma; Nuclear receptor subfamily 1 group C member 3; NR1C3 | ||||
| Target Type | Successful Target | ||||
| Gene Name | PPARG | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=C(C=C2)C3=CC=CC=C3 | ||||
| InChI | 1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1 | ||||
| InChIKey | TZTPJJNNACUQQR-FQEVSTJZSA-N | ||||
| PubChem Compound ID | 11483970 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3D6D Crystal Structure of the complex between PPARgamma LBD and the LT175(R-enantiomer) | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKFKH 266 ITPLQEQSKE276 VAIRIFQGCQ286 FRSVEAVQEI296 TEYAKSIPGF306 VNLDLNDQVT 316 LLKYGVHEII326 YTMLASLMNK336 DGVLISEGQG346 FMTREFLKSL356 RKPFGDFMEP 366 KFEFAVKFNA376 LELDDSDLAI386 FIAVIILSGD396 RPGLLNVKPI406 EDIQDNLLQA 416 LELQLKLNHP426 ESSQLFAKLL436 QKMTDLRQIV446 TEHVQLLQVI456 KKTETDMSLH 466 PLLQEIYKDL476
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| PDB ID: 3B3K Crystal structure of the complex between PPARgamma and the full agonist LT175 | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKFKH 266 ITPLQEQSKE276 VAIRIFQGCQ286 FRSVEAVQEI296 TEYAKSIPGF306 VNLDLNDQVT 316 LLKYGVHEII326 YTMLASLMNK336 DGVLISEGQG346 FMTREFLKSL356 RKPFGDFMEP 366 KFEFAVKFNA376 LELDDSDLAI386 FIAVIILSGD396 RPGLLNVKPI406 EDIQDNLLQA 416 LELQLKLNHP426 ESSQLFAKLL436 QKMTDLRQIV446 TEHVQLLQVI456 KKTETDMSLH 466 PLLQEIYKDL476
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PHE282
3.567
GLN283
3.924
CYS285
3.369
GLN286
3.629
ARG288
4.730
SER289
2.994
HIS323
2.620
ILE326
3.474
TYR327
3.598
LEU330
3.464
PHE360
4.049
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| PDB ID: 4L98 Crystal structure of the complex of F360L PPARgamma mutant with the ligand LT175 | ||||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [2] |
| PDB Sequence |
SADLRALAKH
217 LYDSYIKSFP227 LTKAKARAIL237 TGKTTDKSPF247 VIEVAIRIFQ283 GCQFRSVEAV 293 QEITEYAKSI303 PGFVNLDLND313 QVTLLKYGVH323 EIIYTMLASL333 MNKDGVLISE 343 GQGFMTREFL353 KSLRKPLGDF363 MEPKFEFAVK373 FNALELDDSD383 LAIFIAVIIL 393 SGDRPGLLNV403 KPIEDIQDNL413 LQALELQLKL423 NHPESSQLFA433 KLLQKMTDLR 443 QIVTEHVQLL453 QVIKKTETDM463 SLHPLLQEIY473 KDLY
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| PDB ID: 4L96 Structure of the complex between the F360L PPARgamma mutant and the ligand LT175 (space group I222) | ||||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | Yes | [2] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKFEV 277 AIRIFQGCQF287 RSVEAVQEIT297 EYAKSIPGFV307 NLDLNDQVTL317 LKYGVHEIIY 327 TMLASLMNKD337 GVLISEGQGF347 MTREFLKSLR357 KPLGDFMEPK367 FEFAVKFNAL 377 ELDDSDLAIF387 IAVIILSGDR397 PGLLNVKPIE407 DIQDNLLQAL417 ELQLKLNHPE 427 SSQLFAKLLQ437 KMTDLRQIVT447 EHVQLLQVIK457 KTETDMSLHP467 LLQEIYKDLY 477
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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 .LRG or .LRG2 or .LRG3 or :3LRG;style chemicals stick;color identity;select .A:282 or .A:283 or .A:285 or .A:286 or .A:288 or .A:289 or .A:323 or .A:326 or .A:327 or .A:330 or .A:363 or .A:364 or .A:367 or .A:449 or .A:453 or .A:464 or .A:465 or .A:466 or .A:467 or .A:470; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE282
3.517
GLN283
3.440
CYS285
3.611
GLN286
3.438
ARG288
4.062
SER289
2.618
HIS323
2.987
ILE326
3.884
TYR327
3.627
LEU330
4.232
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of the peroxisome proliferator-activated receptor gamma (PPARgamma) ligand binding domain complexed with a novel partial agonist: a new region of the hydrophobic pocket could be exploited for drug design. J Med Chem. 2008 Dec 25;51(24):7768-76. | ||||
| REF 2 | Structural basis of the transactivation deficiency of the human PPARGamma F360L mutant associated with familial partial lipodystrophy. Acta Crystallogr D Biol Crystallogr. 2014 Jul;70(Pt 7):1965-76. | ||||
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