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 | Nonanoic acid | Ligand Info | |||
| Canonical SMILES | CCCCCCCCC(=O)O | ||||
| InChI | 1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) | ||||
| InChIKey | FBUKVWPVBMHYJY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 8158 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3SZ1 Human PPAR gamma ligand binding domain in complex with luteolin and myristic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKEVA 278 IRIFQGCQFR288 SVEAVQEITE298 YAKSIPGFVN308 LDLNDQVTLL318 KYGVHEIIYT 328 MLASLMNKDG338 VLISEGQGFM348 TREFLKSLRK358 PFGDFMEPKF368 EFAVKFNALE 378 LDDSDLAIFI388 AVIILSGDRP398 GLLNVKPIED408 IQDNLLQALE418 LQLKLNHPES 428 SQLFAKLLQK438 MTDLRQIVTE448 HVQLLQVIKK458 TETDMSLHPL468 LQEIYKDL |
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PHE226
3.732
GLU259
3.287
ARG280
3.913
ILE281
3.697
GLY284
3.626
CYS285
3.501
ARG288
3.531
SER289
3.416
ALA292
3.601
GLU295
3.505
ILE296
4.451
|
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| PDB ID: 6AVI Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and Nonanoic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [2] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKEVA 278 IRIFQGCQFR288 SVEAVQEITE298 YAKSIPGFVN308 LDLNDQVTLL318 KYGVHEIIYT 328 MLASLMNKDG338 VLISEGQGFM348 TREFLKSLRK358 PFGDFMEPKF368 EFAVKFNALE 378 LDDSDLAIFI388 AVIILSGDRP398 GLLNVKPIED408 IQDNLLQALE418 LQLKLNHPES 428 SQLFAKLLQK438 MTDLRQIVTE448 HVQLLQVIKK458 TETDMSLHPL468 LQEIYKDL |
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| PDB ID: 6AUG Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with SR16832 | ||||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [2] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKFKE 276 VAIRIFQGCQ286 FRSVEAVQEI296 TEYAKSIPGF306 VNLDLNDQVT316 LLKYGVHEII 326 YTMLASLMNK336 DGVLISEGQG346 FMTREFLKSL356 RKPFGDFMEP366 KFEFAVKFNA 376 LELDDSDLAI386 FIAVIILSGD396 RPGLLNVKPI406 EDIQDNLLQA416 LELQLKLNHP 426 ESSQLFAKLL436 QKMTDLRQIV446 TEHVQLLQVI456 KKTETDMSLH466 PLLQEIYKDL 476
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| PDB ID: 4EM9 Human PPAR gamma in complex with nonanoic acids | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKSKEVA 278 IRIFQGCQFR288 SVEAVQEITE298 YAKSIPGFVN308 LDLNDQVTLL318 KYGVHEIIYT 328 MLASLMNKDG338 VLISEGQGFM348 TREFLKSLRK358 PFGDFMEPKF368 EFAVKFNALE 378 LDDSDLAIFI388 AVIILSGDRP398 GLLNVKPIED408 IQDNLLQALE418 LQLKLNHPES 428 SQLFAKLLQK438 MTDLRQIVTE448 HVQLLQVIKK458 TETDMSLHPL468 LQEIYKDLY |
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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 .KNA or .KNA2 or .KNA3 or :3KNA;style chemicals stick;color identity;select .A:255 or .A:280 or .A:281 or .A:282 or .A:284 or .A:285 or .A:286 or .A:288 or .A:289 or .A:292 or .A:323 or .A:326 or .A:327 or .A:329 or .A:330 or .A:333 or .A:339 or .A:340 or .A:341 or .A:342 or .A:343 or .A:348 or .A:353 or .A:356 or .A:360 or .A:363 or .A:364 or .A:449 or .A:453 or .A:465 or .A:469 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU255
4.791
ARG280
4.798
ILE281
4.039
PHE282
3.607
GLY284
4.083
CYS285
3.296
GLN286
4.287
ARG288
3.194
SER289
3.047
ALA292
3.853
HIS323
2.918
ILE326
3.464
TYR327
4.767
MET329
4.362
LEU330
3.740
LEU333
3.618
|
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| PDB ID: 6C1I Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with T0070907 | ||||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [4] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKFKH 266 SKEVAIRIFQ283 GCQFRSVEAV293 QEITEYAKSI303 PGFVNLDLND313 QVTLLKYGVH 323 EIIYTMLASL333 MNKDGVLISE343 GQGFMTREFL353 KSLRKPFGDF363 MEPKFEFAVK 373 FNALELDDSD383 LAIFIAVIIL393 SGDRPGLLNV403 KPIEDIQDNL413 LQALELQLKL 423 NHPESSQLFA433 KLLQKMTDLR443 QIVTEHVQLL453 QVIKKTETDM463 SLHPLLQEIY 473 KDL
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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 .KNA or .KNA2 or .KNA3 or :3KNA;style chemicals stick;color identity;select .A:264 or .A:281 or .A:284 or .A:285 or .A:288 or .A:330 or .A:339 or .A:340 or .A:341 or .A:342 or .A:348 or .A:353 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 6O67 Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Mitoglitazone | ||||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [5] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKKEV 277 AIRIFQGCQF287 RSVEAVQEIT297 EYAKSIPGFV307 NLDLNDQVTL317 LKYGVHEIIY 327 TMLASLMNKD337 GVLISEGQGF347 MTREFLKSLR357 KPFGDFMEPK367 FEFAVKFNAL 377 ELDDSDLAIF387 IAVIILSGDR397 PGLLNVKPIE407 DIQDNLLQAL417 ELQLKLNHPE 427 SSQLFAKLLQ437 KMTDLRQIVT447 EHVQLLQVIK457 KTETDMSLHP467 LLQEIYK |
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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 .KNA or .KNA2 or .KNA3 or :3KNA;style chemicals stick;color identity;select .A:249 or .A:258 or .A:259 or .A:262 or .A:263 or .A:287 or .A:341 or .A:342; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6DHA Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Hydroxy Pioglitazone (M-IV) | ||||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [6] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDEVAIRI 281 FQGCQFRSVE291 AVQEITEYAK301 SIPGFVNLDL311 NDQVTLLKYG321 VHEIIYTMLA 331 SLMNKDGVLI341 SEGQGFMTRE351 FLKSLRKPFG361 DFMEPKFEFA371 VKFNALELDD 381 SDLAIFIAVI391 ILSGDRPGLL401 NVKPIEDIQD411 NLLQALELQL421 KLNHPESSQL 431 FAKLLQKMTD441 LRQIVTEHVQ451 LLQVIKKTET461 DMSLHPLLQE471 IYKDL |
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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 .KNA or .KNA2 or .KNA3 or :3KNA;style chemicals stick;color identity;select .A:228 or .A:249 or .A:258 or .A:259 or .A:260 or .A:288 or .A:295 or .A:326 or .A:329 or .A:330 or .A:333 or .A:340 or .A:341 or .A:342 or .A:343 or .A:344 or .A:345; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5UGM Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Edaglitazone | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| 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 Y
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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 .KNA or .KNA2 or .KNA3 or :3KNA;style chemicals stick;color identity;select .A:259 or .A:263 or .A:264 or .A:265 or .A:266 or .A:268 or .A:280 or .A:283 or .A:284 or .A:287 or .A:291 or .A:342; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6DH9 Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with MSDC-0602 | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [7] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKKEV 277 AIRIFQGCQF287 RSVEAVQEIT297 EYAKSIPGFV307 NLDLNDQVTL317 LKYGVHEIIY 327 TMLASLMNKD337 GVLISEGQGF347 MTREFLKSLR357 KPFGDFMEPK367 FEFAVKFNAL 377 ELDDSDLAIF387 IAVIILSGDR397 PGLLNVKPIE407 DIQDNLLQAL417 ELQLKLNHPE 427 SSQLFAKLLQ437 KMTDLRQIVT447 EHVQLLQVIK457 KTETDMSLHP467 LLQEIYKDL |
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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 .KNA or .KNA2 or .KNA3 or :3KNA;style chemicals stick;color identity;select .A:263 or .A:280 or .A:284 or .A:287; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Mode of peroxisome proliferator-activated receptor Gamma activation by luteolin. Mol Pharmacol. 2012 Jun;81(6):788-99. | ||||
| REF 2 | Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPARGamma. Elife. 2018 Dec 21;7:e43320. | ||||
| REF 3 | Medium chain fatty acids are selective peroxisome proliferator activated receptor (PPAR) Gamma activators and pan-PPAR partial agonists. PLoS One. 2012;7(5):e36297. | ||||
| REF 4 | A structural mechanism for directing corepressor-selective inverse agonism of PPARGamma. Nat Commun. 2018 Nov 8;9(1):4687. | ||||
| REF 5 | Quantitative structural assessment of graded receptor agonism. Proc Natl Acad Sci U S A. 2019 Oct 29;116(44):22179-22188. | ||||
| REF 6 | Structural Basis of Altered Potency and Efficacy Displayed by a Major in Vivo Metabolite of the Antidiabetic PPARGamma Drug Pioglitazone. J Med Chem. 2019 Feb 28;62(4):2008-2023. | ||||
| REF 7 | Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with MSDC-0602 | ||||
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