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 | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid | Ligand Info | |||
| Canonical SMILES | CCCCCCC(C(=O)O)SC1=NC2=C(S1)C=C(C=C2)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl | ||||
| InChI | 1S/C21H22Cl2N2O4S3/c1-2-3-4-5-6-17(20(26)27)30-21-24-16-9-8-14(12-18(16)31-21)25-32(28,29)19-10-7-13(22)11-15(19)23/h7-12,17,25H,2-6H2,1H3,(H,26,27)/t17-/m1/s1 | ||||
| InChIKey | GTNKAJJMCCFDIU-QGZVFWFLSA-N | ||||
| PubChem Compound ID | 145704693 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6Y3U Crystal structure of PPARgamma in complex with compound (R)-16 | ||||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [1] |
| PDB Sequence |
SMQLNPESAD
210 LRALAKHLYD220 SYIKSFPLTK230 AKARAILTGK240 TTDKSPFVIY250 DMNSLMMGED 260 EVAIRIFQGC285 QFRSVEAVQE295 ITEYAKSIPG305 FVNLDLNDQV315 TLLKYGVHEI 325 IYTMLASLMN335 KDGVLISEGQ345 GFMTREFLKS355 LRKPFGDFME365 PKFEFAVKFN 375 ALELDDSDLA385 IFIAVIILSG395 DRPGLLNVKP405 IEDIQDNLLQ415 ALELQLKLNH 425 PESSQLFAKL435 LQKMTDLRQI445 VTEHVQLLQV455 IKKTETDMSL465 HPLLQEIYKD 475
|
|||||
|
|
ALA278
4.132
ILE281
4.039
PHE282
3.622
GLY284
4.009
CYS285
3.627
GLN286
4.775
ARG288
3.245
SER289
3.352
ILE326
4.162
TYR327
3.376
LEU330
3.842
LEU333
4.582
|
|||||
| PDB ID: 6T6B Crystal structure of PPARgamma in complex with compound 16 (MF27) | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
SMQLNPESAD
210 LRALAKHLYD220 SYIKSFPLTK230 AKARAILTGK240 TTDKSPFVIY250 DMNSLMMGED 260 EVAIRIFQGC285 QFRSVEAVQE295 ITEYAKSIPG305 FVNLDLNDQV315 TLLKYGVHEI 325 IYTMLASLMN335 KDGVLISEGQ345 GFMTREFLKS355 LRKPFGDFME365 PKFEFAVKFN 375 ALELDDSDLA385 IFIAVIILSG395 DRPGLLNVKP405 IEDIQDNLLQ415 ALELQLKLNH 425 PESSQLFAKL435 LQKMTDLRQI445 VTEHVQLLQV455 IKKTETDMSL465 HPLLQEIYKD 475
|
|||||
|
|
ALA278
4.041
ILE281
4.003
PHE282
3.539
GLY284
3.465
CYS285
3.562
GLN286
3.968
ARG288
3.385
SER289
3.247
ILE326
4.239
TYR327
3.112
LEU330
4.058
LEU333
4.920
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A Selective Modulator of Peroxisome Proliferator-Activated Receptor Gamma with an Unprecedented Binding Mode. J Med Chem. 2020 May 14;63(9):4555-4561. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.