Structure of PDB 2q61 Chain A Binding Site BS01

Receptor Information
>2q61 Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMG
EDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYG
VHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFA
VKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQL
KLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQE
IYKDLY
Ligand information
Ligand IDSF1
InChIInChI=1S/C22H16ClNO2S/c23-16-11-12-19-18(13-16)21(27-17-9-5-2-6-10-17)20(22(25)26)24(19)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,25,26)
InChIKeyRFESUVTWCSFPBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
ACDLabs 10.04Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4ccccc4
CACTVS 3.341OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4
FormulaC22 H16 Cl N O2 S
Name1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID;
SR145
ChEMBL
DrugBank
ZINCZINC000016052418
PDB chain2q61 Chain A Residue 7001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q61 Partial Agonists Activate PPARgamma Using a Helix 12 Independent Mechanism
Resolution2.197 Å
Binding residue
(original residue number in PDB)		G284 C285 R288 L330 I341 S342 M348 F363 M364
Binding residue
(residue number reindexed from 1)		G63 C64 R67 L109 I120 S121 M127 F142 M143
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:2q61, PDBe:2q61, PDBj:2q61
PDBsum2q61
PubMed17937915
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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