Structure of PDB 8dsz Chain A Binding Site BS01

Receptor Information
>8dsz Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMM
GEDKIKFKHEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKD
Ligand information
Ligand IDTJO
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-/m1/s1
InChIKeyNPMSSJHJPGMEJW-IFMALSPDSA-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
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
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
FormulaC33 H37 Cl N2 O4
Name(2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8dsz Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dsz Biochemical and structural basis for the pharmacological inhibition of nuclear hormone receptor PPAR gamma by inverse agonists.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F310 C313 Q314 R316 S317 Y355 L358 I369 S370 F391 M392 H477 L481 M491 Y501
Binding residue
(residue number reindexed from 1)		F66 C69 Q70 R72 S73 Y111 L114 I125 S126 F147 M148 H233 L237 M247 Y257
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:8dsz, PDBe:8dsz, PDBj:8dsz
PDBsum8dsz
PubMed36179791
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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