Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
PPARG_HUMAN
Ligand General Information  Top
Ligand Name (2s)-2-(4-{2-[1,3-Benzoxazol-2-Yl(Heptyl)amino]ethyl}phenoxy)-2-Methylbutanoic Acid Ligand Info
Canonical SMILES CCCCCCCN(CCC1=CC=C(C=C1)OC(C)(CC)C(=O)O)C2=NC3=CC=CC=C3O2
InChI 1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1
InChIKey QPKIEBNVIOELIR-MHZLTWQESA-N
PubChem Compound ID 16058624
Drug Binding Sites of Target  Top
PDB ID: 2I4P      Crystal structure of the complex between PPARgamma and the partial agonist LT127 (ureidofibrate derivative). Structure obtained from crystals of the apo-form soaked for 30 days.
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
ESADLRALAK
216
HLYDSYIKSF
226
PLTKAKARAI
236
LTGKTTDKSP
246
FVIYDMNSLM
256

MGEDKIKFKH
266
ITPLQEQSKE
276
VAIRIFQGCQ
286
FRSVEAVQEI
296
TEYAKSIPGF
306

VNLDLNDQVT
316
LLKYGVHEII
326
YTMLASLMNK
336
DGVLISEGQG
346
FMTREFLKSL
356

RKPFGDFMEP
366
KFEFAVKFNA
376
LELDDSDLAI
386
FIAVIILSGD
396
RPGLLNVKPI
406

EDIQDNLLQA
416
LELQLKLNHP
426
ESSQLFAKLL
436
QKMTDLRQIV
446
TEHVQLLQVI
456

KKTETDMSLH
466
PLLQEIYKDL
476
Residue
Distance (Å)
PHE226
3.490
ILE281
4.721
PHE282
3.507
GLY284
4.797
CYS285
3.259
GLN286
3.107
ARG288
3.340
SER289
2.445
ALA292
3.331
GLU295
4.178
ILE296
3.568
HIS323
2.694
Residue
Distance (Å)
ILE325
3.886
ILE326
3.605
TYR327
4.012
MET329
2.881
LEU330
3.069
LEU333
4.677
ILE341
3.721
MET364
3.787
HIS449
2.873
LEU453
4.037
LEU469
4.268
TYR473
2.438
PDB ID: 2I4Z      Crystal structure of the complex between PPARgamma and the partial agonist LT127 (ureidofibrate derivative). This structure has been obtained from crystals soaked for 6 hours.
Method X-ray diffraction Resolution 2.25 Å Mutation No [1]
PDB Sequence
ESADLRALAK
216
HLYDSYIKSF
226
PLTKAKARAI
236
LTGKTTDKSP
246
FVIYDMNSLM
256

MGEDKIKFKH
266
ITPLQEQSKE
276
VAIRIFQGCQ
286
FRSVEAVQEI
296
TEYAKSIPGF
306

VNLDLNDQVT
316
LLKYGVHEII
326
YTMLASLMNK
336
DGVLISEGQG
346
FMTREFLKSL
356

RKPFGDFMEP
366
KFEFAVKFNA
376
LELDDSDLAI
386
FIAVIILSGD
396
RPGLLNVKPI
406

EDIQDNLLQA
416
LELQLKLNHP
426
ESSQLFAKLL
436
QKMTDLRQIV
446
TEHVQLLQVI
456

KKTETDMSLH
466
PLLQEIYKDL
476
Residue
Distance (Å)
PHE226
4.022
PHE282
3.295
CYS285
3.222
GLN286
3.112
ARG288
3.668
SER289
2.632
ALA292
3.375
GLU295
4.016
ILE296
3.346
HIS323
3.385
ILE325
3.724
ILE326
3.578
TYR327
4.139
MET329
3.000
Residue
Distance (Å)
LEU330
3.174
VAL339
4.195
LEU340
4.405
ILE341
3.178
MET348
4.616
LEU353
4.420
MET364
3.251
LYS367
4.302
HIS449
2.801
LEU453
3.343
LEU465
4.304
LEU469
3.529
TYR473
2.512
References  Top
REF 1 Insights into the mechanism of partial agonism: crystal structures of the peroxisome proliferator-activated receptor gamma ligand-binding domain in the complex with two enantiomeric ligands. J Biol Chem. 2007 Jun 8;282(23):17314-24.

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