Structure of PDB 7sqa Chain B Binding Site BS02

Receptor Information
>7sqa Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKIKFKHITQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPG
FVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKS
LRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKP
IEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQV
IKKTET
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 chain7sqa Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7sqa PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles.
Resolution2.499 Å
Binding residue
(original residue number in PDB)		G284 C285 R288 S289 H323 I326 L330 I341 S342 M364
Binding residue
(residue number reindexed from 1)		G79 C80 R83 S84 H118 I121 L125 I136 S137 M159
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:7sqa, PDBe:7sqa, PDBj:7sqa
PDBsum7sqa
PubMed37146157
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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