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 | Farglitazar | Ligand Info | |||
| Canonical SMILES | CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC(C(=O)O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5 | ||||
| InChI | 1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1 | ||||
| InChIKey | ZZCHHVUQYRMYLW-HKBQPEDESA-N | ||||
| PubChem Compound ID | 170364 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1RDT Crystal Structure of a new rexinoid bound to the RXRalpha ligand binding doamin in the RXRalpha/PPARgamma heterodimer | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
AESADLRALA
215 KHLYDSYIKS225 FPLTKAKARA235 ILTGKTTDKS245 PFVIYDMNSL255 MEVAIRIFQG 284 CQFRSVEAVQ294 EITEYAKSIP304 GFVNLDLNDQ314 VTLLKYGVHE324 IIYTMLASLM 334 NKDGVLISEG344 QGFMTREFLK354 SLRKPFGDFM364 EPKFEFAVKF374 NALELDDSDL 384 AIFIAVIILS394 GDRPGLLNVK404 PIEDIQDNLL414 QALELQLKLN424 HPESSQLFAK 434 LLQKMTDLRQ444 IVTEHVQLLQ454 VIKKTETDMS464 LHPLLQEIYK474 DLY |
|||||
|
|
LEU255
4.587
ALA278
4.903
ARG280
4.010
ILE281
3.755
PHE282
3.325
GLY284
3.533
CYS285
3.361
GLN286
3.211
ARG288
4.186
SER289
2.725
HIS323
2.766
ILE326
3.723
TYR327
3.511
LEU330
3.215
VAL339
4.224
|
|||||
| PDB ID: 7AHJ Crystal structure of PPARgamma V290M mutant ligand binding domain in complex with farglitazar | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
ALNPESADLR
212 ALAKHLYDSY222 IKSFPLTKAK232 ARAILTGKSP246 FVIYDMNSLM256 MGEDKIKKEV 277 AIRIFQGCQF287 RSMEAVQEIT297 EYAKSIPGFV307 NLDLNDQVTL317 LKYGVHEIIY 327 TMLASLMNKD337 GVLISEGQGF347 MTREFLKSLR357 KPFGDFMEPK367 FEFAVKFNAL 377 ELDDSDLAIF387 IAVIILSGDR397 PGLLNVKPIE407 DIQDNLLQAL417 ELQLKLNHPE 427 SSQLFAKLLQ437 KMTDLRQIVT447 EHVQLLQVIK457 KTETDMSLHP467 LLQEIYKDLY 477
|
|||||
|
|
LEU255
4.164
ARG280
3.147
ILE281
2.222
PHE282
2.270
GLN283
3.864
GLY284
2.873
CYS285
2.690
GLN286
1.833
ARG288
2.247
SER289
2.098
ALA292
4.887
HIS323
2.481
ILE326
2.609
TYR327
2.350
LEU330
2.827
LEU333
4.523
MET334
4.930
VAL339
2.318
LEU340
3.290
|
|||||
| PDB ID: 1FM9 THE 2.1 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HETERODIMER OF THE HUMAN RXRALPHA AND PPARGAMMA LIGAND BINDING DOMAINS RESPECTIVELY BOUND WITH 9-CIS RETINOIC ACID AND GI262570 AND CO-ACTIVATOR PEPTIDES. | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
PESADLRALA
215 KHLYDSYIKS225 FPLTKAKARA235 ILTGKTTDKS245 PFVIYDMNSL255 MMGEDKIKFK 265 HITPLQEQSK275 EVAIRIFQGC285 QFRSVEAVQE295 ITEYAKSIPG305 FVNLDLNDQV 315 TLLKYGVHEI325 IYTMLASLMN335 KDGVLISEGQ345 GFMTREFLKS355 LRKPFGDFME 365 PKFEFAVKFN375 ALELDDSDLA385 IFIAVIILSG395 DRPGLLNVKP405 IEDIQDNLLQ 415 ALELQLKLNH425 PESSQLFAKL435 LQKMTDLRQI445 VTEHVQLLQV455 IKKTETDMSL 465 HPLLQEIYKD475 LY
|
|||||
|
|
LEU255
4.311
ALA278
4.996
ARG280
3.672
ILE281
3.784
PHE282
3.294
GLY284
3.611
CYS285
3.350
GLN286
2.890
ARG288
4.304
SER289
2.865
HIS323
2.508
ILE326
3.777
TYR327
3.479
LEU330
3.355
VAL339
4.351
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based design of potent retinoid X receptor alpha agonists. J Med Chem. 2004 Apr 8;47(8):2010-29. | ||||
| REF 2 | Crystal structure of PPARgamma V290M mutant ligand binding domain in complex with farglitazar | ||||
| REF 3 | Asymmetry in the PPARgamma/RXRalpha crystal structure reveals the molecular basis of heterodimerization among nuclear receptors. Mol Cell. 2000 Mar;5(3):545-55. | ||||
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