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 | S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||
| Canonical SMILES | C(CSSCC(C(=O)O)N)O | ||||
| InChI | 1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 | ||||
| InChIKey | YPUBRSXDQSFQBA-BYPYZUCNSA-N | ||||
| PubChem Compound ID | 170018 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3ET0 Structure of PPARgamma with 3-(5-Methoxy-1H-indol-3-yl)-propionic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
MESADLRALA
215 KHLYDSYIKS225 FPLTKAKARA235 ILTGKTTDKS245 PFVIYDMNSL255 MMGEDKIKEV 277 AIRIFQGQFR288 SVEAVQEITE298 YAKSIPGFVN308 LDLNDQVTLL318 KYGVHEIIYT 328 MLASLMNKDG338 VLISEGQGFM348 TREFLKSLRK358 PFGDFMEPKF368 EFAVKFNALE 378 LDDSDLAIFI388 AVIILSGDRP398 GLLNVKPIED408 IQDNLLQALE418 LQLKLNHPES 428 SQLFAKLLQK438 MTDLRQIVTE448 HVQLLQVIKK458 TETDMSLHPL468 LQEIYKDLY |
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| PDB ID: 6K0T Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-17 | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [2] |
| PDB Sequence |
NPESADLRAL
214 AKHLYDSYIK224 SFPLTKAKAR234 AILTGKTTDK244 SPFVIYDMNS254 LMMGEDKIKE 276 VAIRIFQGQF287 RSVEAVQEIT297 EYAKSIPGFV307 NLDLNDQVTL317 LKYGVHEIIY 327 TMLASLMNKD337 GVLISEGQGF347 MTREFLKSLR357 KPFGDFMEPK367 FEFAVKFNAL 377 ELDDSDLAIF387 IAVIILSGDR397 PGLLNVKPIE407 DIQDNLLQAL417 ELQLKLNHPE 427 SSQLFAKLLQ437 KMTDLRQIVT447 EHVQLLQVIK457 KTETDMSLHP467 LLQEIYKDLY 477
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| PDB ID: 2Q59 Crystal Structure of PPARgamma LBD bound to full agonist MRL20 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [3] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKEVAIR 280 IFQGQFRSVE291 AVQEITEYAK301 SIPGFVNLDL311 NDQVTLLKYG321 VHEIIYTMLA 331 SLMNKDGVLI341 SEGQGFMTRE351 FLKSLRKPFG361 DFMEPKFEFA371 VKFNALELDD 381 SDLAIFIAVI391 ILSGDRPGLL401 NVKPIEDIQD411 NLLQALELQL421 KLNHPESSQL 431 FAKLLQKMTD441 LRQIVTEHVQ451 LLQVIKKTET461 DMSLHPLLQE471 IYKD |
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| PDB ID: 6E5A PPARg in complex with compound 4b | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
NPESADLRAL
214 AKHLYDSYIK224 SFPLTKAKAR234 AILTGKTTDK244 SPFVIYDMNS254 LMMGEDKIEV 277 AIRIFQGQFR288 SVEAVQEITE298 YAKSIPGFVN308 LDLNDQVTLL318 KYGVHEIIYT 328 MLASLMNKDG338 VLISEGQGFM348 TREFLKSLRK358 PFGDFMEPKF368 EFAVKFNALE 378 LDDSDLAIFI388 AVIILSGDRP398 GLLNVKPIED408 IQDNLLQALE418 LQLKLNHPES 428 SQLFAKLLQK438 MTDLRQIVTE448 HVQLLQVIKK458 TETDMSLHPL468 LQEIYKDL |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Scaffold-based discovery of indeglitazar, a PPAR pan-active anti-diabetic agent. Proc Natl Acad Sci U S A. 2009 Jan 6;106(1):262-7. | ||||
| REF 2 | Development of a novel class of peroxisome proliferator-activated receptor (PPAR) gamma ligands as an anticancer agent with a unique binding mode based on a non-thiazolidinedione scaffold. Bioorg Med Chem. 2019 Nov 15;27(22):115122. | ||||
| REF 3 | Partial agonists activate PPARgamma using a helix 12 independent mechanism. Structure. 2007 Oct;15(10):1258-71. | ||||
| REF 4 | Shooting three inflammatory targets with a single bullet: Novel multi-targeting anti-inflammatory glitazones. Eur J Med Chem. 2019 Apr 1;167:562-582. | ||||
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