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 nTzDpa Ligand Info
Canonical SMILES C1=CC=C(C=C1)SC2=C(N(C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)Cl)C(=O)O
InChI 1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
InChIKey VUPOTURDKDMIGQ-UHFFFAOYSA-N
PubChem Compound ID 9954280
Drug Binding Sites of Target  Top
PDB ID: 6DCU      Crystal structure of PPAR gamma co-crystallized with nTZDpa
Method X-ray diffraction Resolution 2.95 Å Mutation No [1]
PDB Sequence
PESADLRALA
215
KHLYDSYIKS
225
FPLTKAKARA
235
ILTGKTTDKS
245
PFVIYDMNSL
255

MMGEDKIQSK
275
EVAIRIFQGC
285
QFRSVEAVQE
295
ITEYAKSIPG
305
FVNLDLNDQV
315

TLLKYGVHEI
325
IYTMLASLMN
335
KDGVLISEGQ
345
GFMTREFLKS
355
LRKPFGDFME
365

PKFEFAVKFN
375
ALELDDSDLA
385
IFIAVIILSG
395
DRPGLLNVKP
405
IEDIQDNLLQ
415

ALELQLKLNH
425
PESSQLFAKL
435
LQKMTDLRQI
445
VTEHVQLLQV
455
IKKTETDMSL
465

HPLL
Residue
Distance (Å)
GLU259
4.146
ILE262
3.386
ILE281
2.808
PHE282
3.939
GLY284
3.347
CYS285
3.257
ARG288
3.175
SER289
4.901
ALA292
4.347
Residue
Distance (Å)
ILE326
4.620
MET329
4.989
LEU330
4.603
LEU333
4.010
LEU340
4.085
ILE341
3.469
SER342
3.406
GLU343
4.768
MET364
3.720
PDB ID: 2Q5S      Crystal Structure of PPARgamma bound to partial agonist nTZDpa
Method X-ray diffraction Resolution 2.05 Å Mutation No [2]
PDB Sequence
SADLRALAKH
217
LYDSYIKSFP
227
LTKAKARAIL
237
TGKTTDKSPF
247
VIYDMNSLMM
257

GEDKEVAIRI
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

IYKDLY
Residue
Distance (Å)
ILE249
4.242
LEU255
3.702
GLU259
4.257
ARG280
4.535
ILE281
3.456
GLY284
3.477
CYS285
3.623
ARG288
3.568
SER289
3.950
ALA292
3.472
ILE326
3.610
Residue
Distance (Å)
LEU330
3.771
LEU333
3.518
VAL339
4.109
LEU340
3.416
ILE341
3.506
SER342
2.744
GLU343
4.376
MET348
3.549
LEU353
3.587
PHE363
3.262
MET364
3.778
References  Top
REF 1 Crystal structure of PPAR gamma in complex with NMP422
REF 2 Partial agonists activate PPARgamma using a helix 12 independent mechanism. Structure. 2007 Oct;15(10):1258-71.

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