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 | T0070907 | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=NC=C2)Cl | ||||
| InChI | 1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17) | ||||
| InChIKey | FRPJSHKMZHWJBE-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2777391 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6ONI Crystal structure of PPARgamma ligand binding domain in complex with N-CoR peptide and inverse agonist T0070907 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
QLNPESADLR
212 ALAKHLYDSY222 IKSFPLTKAK232 ARAILTGKTT242 DKSPFVIYDM252 NSLMMGEDKE 276 VAIRIFQGCQ286 FRSVEAVQEI296 TEYAKSIPGF306 VNLDLNDQVT316 LLKYGVHEII 326 YTMLASLMNK336 DGVLISEGQG346 FMTREFLKSL356 RKPFGDFMEP366 KFEFAVKFNA 376 LELDDSDLAI386 FIAVIILSGD396 RPGLLNVKPI406 EDIQDNLLQA416 LELQLKLNHP 426 ESSQLFAKLL436 QKMTDLRQIV446 TEHVQLLQVI456 KKTETDMSLH466 PLLQEIYKDL 476 Y
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| PDB ID: 6PDZ Crystal structure of PPARgamma ligand binding domain in complex with SMRT peptide and inverse agonist T0070907 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
QLNPESADLR
212 ALAKHLYDSY222 IKSFPLTKAK232 ARAILTGKTT242 DKSPFVIYDM252 NSLMMGEDKK 275 EVAIRIFQGC285 QFRSVEAVQE295 ITEYAKSIPG305 FVNLDLNDQV315 TLLKYGVHEI 325 IYTMLASLMN335 KDGVLISEGQ345 GFMTREFLKS355 LRKPFGDFME365 PKFEFAVKFN 375 ALELDDSDLA385 IFIAVIILSG395 DRPGLLNVKP405 IEDIQDNLLQ415 ALELQLKLNH 425 PESSQLFAKL435 LQKMTDLRQI445 VTEHVQLLQV455 IKKTETDMSL465 HPLLQEIYKD 475 LY
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| PDB ID: 6C1I Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with T0070907 | ||||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [2] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKFKH 266 SKEVAIRIFQ283 GCQFRSVEAV293 QEITEYAKSI303 PGFVNLDLND313 QVTLLKYGVH 323 EIIYTMLASL333 MNKDGVLISE343 GQGFMTREFL353 KSLRKPFGDF363 MEPKFEFAVK 373 FNALELDDSD383 LAIFIAVIIL393 SGDRPGLLNV403 KPIEDIQDNL413 LQALELQLKL 423 NHPESSQLFA433 KLLQKMTDLR443 QIVTEHVQLL453 QVIKKTETDM463 SLHPLLQEIY 473 KDL
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| PDB ID: 8DKN PPARg bound to T0070907 and Co-R peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [3] |
| PDB Sequence |
PESADLRALA
243 KHLYDSYIKS253 FPLTKAKARA263 ILTGKTTDKS273 PFVIYDMNSL283 MMGEDKPLQE 300 QSKEVAIRIF310 QGCQFRSVEA320 VQEITEYAKS330 IPGFVNLDLN340 DQVTLLKYGV 350 HEIIYTMLAS360 LMNKDGVLIS370 EGQGFMTREF380 LKSLRKPFGD390 FMEPKFEFAV 400 KFNALELDDS410 DLAIFIAVII420 LSGDRPGLLN430 VKPIEDIQDN440 LLQALELQLK 450 LNHPESSQLF460 AKLLQKMTDL470 RQIVTEHVQL480 LQVIKKTETD490 MSLHPLLQEI 500 YKDLY
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A molecular switch regulating transcriptional repression and activation of PPARGamma. Nat Commun. 2020 Feb 19;11(1):956. | ||||
| REF 2 | A structural mechanism for directing corepressor-selective inverse agonism of PPARGamma. Nat Commun. 2018 Nov 8;9(1):4687. | ||||
| REF 3 | Biochemical and structural basis for the pharmacological inhibition of nuclear hormone receptor PPAR-gamma by inverse agonists. J Biol Chem. 2022 Nov;298(11):102539. | ||||
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