Structure of PDB 8b8x Chain B Binding Site BS02

Receptor Information
>8b8x Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTKSPFVIYDMNS
LMMGEDKIKFKHITKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLD
LNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPF
GDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQ
DNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTE
TD
Ligand information
Ligand IDA8R
InChIInChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m0/s1
InChIKeyNPMSSJHJPGMEJW-UNMCSNQZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
CACTVS 3.385C[C@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@@H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
ACDLabs 12.01CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C)c2C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@@H](C)C(=O)O)Cl)C
FormulaC33 H37 Cl N2 O4
Name(2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
ChEMBLCHEMBL3678128
DrugBank
ZINCZINC000205989875
PDB chain8b8x Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8b8x Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		H266 G284 C285 R288 S289 V293 H323 Y327 L330 I341 S342 F363 M364 H449
Binding residue
(residue number reindexed from 1)		H62 G74 C75 R78 S79 V83 H113 Y117 L120 I131 S132 F153 M154 H239
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8b8x, PDBe:8b8x, PDBj:8b8x
PDBsum8b8x
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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