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 5-[4-[3-[5-Methyl-2-phenyl-4-oxazolyl]propanoyl]benzylidene]thiazolidine-2,4-dione Ligand Info
Canonical SMILES CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)C=C4C(=O)NC(=O)S4
InChI 1S/C23H18N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,13H,11-12H2,1H3,(H,25,27,28)/b20-13-
InChIKey DAVUFXMQAAAHHE-MOSHPQCFSA-N
PubChem Compound ID 9823315
Drug Binding Sites of Target  Top
PDB ID: 6DGL      Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Darglitazone
Method X-ray diffraction Resolution 1.95 Å Mutation No [1]
PDB Sequence
ESADLRALAK
216
HLYDSYIKSF
226
PLTKAKARAI
236
LTGKTTDKSP
246
FVIYDMNSLM
256

MGEDKIKFKE
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)
PHE264
3.488
ARG280
4.072
ILE281
3.850
PHE282
3.052
GLY284
3.691
CYS285
3.214
GLN286
3.213
ARG288
4.324
SER289
2.696
HIS323
2.549
ILE326
3.948
TYR327
3.624
LEU330
3.649
Residue
Distance (Å)
VAL339
3.880
LEU340
3.936
ILE341
3.484
SER342
4.375
MET348
4.068
LEU353
4.080
MET364
3.053
LYS367
4.902
HIS449
3.715
LEU453
3.994
LEU465
4.052
LEU469
3.628
TYR473
3.206
PDB ID: 6VZM      Crystal structure of human PPARgamma ligand binding domain Y473E mutant in complex with Darglitazone
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [2]
PDB Sequence
ESADLRALAK
216
HLYDSYIKSF
226
PLTKAKARAI
236
LTDKSPFVIY
250
DMNSLMMGED
260

KIKKEVAIRI
281
FQGCQFRSVE
291
AVQEITEYAK
301
SIPGFVNLDL
311
NDQVTLLKYG
321

VHEIIYTMLA
331
SLMNKDGVLI
341
SEGQGFMTRE
351
FLKSLRKPFG
361
DFMEPKFEFA
371

VKFNALELDD
381
SDLAIFIAVI
391
ILSGDRPGLL
401
NVKPIEDIQD
411
NLLQALELQL
421

KLNHPESSQL
431
FAKLLQKMTD
441
LRQIVTEHVQ
451
LLQVIKKTET
461
DMSLHPLLQE
471

IEK
Residue
Distance (Å)
ILE249
3.918
LEU255
3.433
GLY258
4.887
GLU259
4.097
ARG280
3.190
ILE281
3.452
GLY284
3.657
CYS285
3.330
ARG288
3.233
SER289
3.238
Residue
Distance (Å)
ALA292
3.684
ILE326
3.631
TYR327
4.724
MET329
3.812
LEU330
3.306
LEU333
3.424
VAL339
4.865
ILE341
3.373
MET348
3.751
MET364
3.710
References  Top
REF 1 Quantitative structural assessment of graded receptor agonism. Proc Natl Acad Sci U S A. 2019 Oct 29;116(44):22179-22188.
REF 2 Structural mechanism underlying ligand binding and activation of PPARGamma. Structure. 2021 Sep 2;29(9):940-950.e4.

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