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 4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid Ligand Info
Canonical SMILES CC1=C(N(C2=C1C=C(C=C2)C(=O)NC(C)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O)C
InChI 1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1
InChIKey IIJDFXNUWZTHIM-NRFANRHFSA-N
PubChem Compound ID 53239854
Drug Binding Sites of Target  Top
PDB ID: 5DWL      Human PPARgamma ligand binding dmain in complex with SR1664
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
NPESADLRAL
214
AKHLYDSYIK
224
SFPLTKAKAR
234
AILTGKTTDK
244
SPFVIYDMNS
254

LMMGEDKIKF
264
KHITPLQSKE
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
Y
Residue
Distance (Å)
LEU255
4.549
GLU259
4.469
ILE262
3.365
ILE267
3.805
THR268
4.185
PRO269
3.454
LEU270
2.930
ARG280
3.003
ILE281
3.783
GLN283
4.643
GLY284
3.741
CYS285
3.513
PHE287
3.287
Residue
Distance (Å)
ARG288
3.456
SER289
3.362
ALA292
3.294
ILE326
3.401
MET329
4.914
LEU330
3.903
LEU333
3.949
VAL339
4.430
LEU340
4.430
ILE341
3.449
SER342
2.979
MET348
3.674
MET364
4.394
PDB ID: 4R2U      Crystal Structure of PPARgamma in complex with SR1664
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
NPESADLRAL
214
AKHLYDSYIK
224
SFPLTKAKAR
234
AILTGTDKSP
246
FVIYDMNSLM
256

MGEDKIKSKE
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)
ARG280
4.101
ILE281
3.740
PHE282
3.032
GLY284
3.576
CYS285
3.546
GLN286
2.690
ARG288
2.599
SER289
3.057
ALA292
4.042
HIS323
3.644
ILE326
3.727
TYR327
2.910
LEU330
3.664
LEU333
4.176
Residue
Distance (Å)
VAL339
4.419
LEU340
4.178
ILE341
3.505
SER342
2.584
GLU343
4.691
MET348
4.789
PHE363
3.624
MET364
3.629
LYS367
3.085
HIS449
3.395
LEU453
3.521
LEU465
3.033
LEU469
3.903
TYR473
3.067
References  Top
REF 1 Human PPARgamma ligand binding dmain in complex with SR1664
REF 2 Pharmacological repression of PPARGamma promotes osteogenesis. Nat Commun. 2015 Jun 12;6:7443.

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