Structure of PDB 7sqb Chain A Binding Site BS02

Receptor Information
>7sqb Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYA
KSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTR
EFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGL
LNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHV
QLLQVIKKTETDMSLHPLLQEIYKDLY
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 chain7sqb Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7sqb PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G258 I262 F264 K265 H266 R280 Q283 S342 Q345
Binding residue
(residue number reindexed from 1)		G58 I62 F64 K65 H66 R80 Q83 S142 Q145
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:7sqb, PDBe:7sqb, PDBj:7sqb
PDBsum7sqb
PubMed37146157
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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