Structure of PDB 2q61 Chain B Binding Site BS01

Receptor Information

>2q61 Chain B (length=259) Species: 9606 (Homo sapiens)

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTKSPFVIYDMNSLMMG
EDKIKFKHIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMHP
LLQEIYKDL

Ligand information

• Ligand ID: SF1
• InChI: InChI=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)
• InChIKey: RFESUVTWCSFPBG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
  ACDLabs 10.04: Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4ccccc4
  CACTVS 3.341: OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4
• Formula: C22 H16 Cl N O2 S
• Name: 1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID;
  SR145
• ZINC: ZINC000016052418
• PDB chain: 2q61 Chain B Residue 5001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2q61 Partial Agonists Activate PPARgamma Using a Helix 12 Independent Mechanism
• Resolution: 2.197 Å
• Binding residue (original residue number in PDB): F264 H266 G284 C285 R288 I341 S342 M348 M364
• Binding residue (residue number reindexed from 1): F56 H58 G69 C70 R73 I126 S127 M133 M149
• Annotation score: 1

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

External links

• PDB: RCSB:2q61, PDBe:2q61, PDBj:2q61
• PDBsum: 2q61
• PubMed: 17937915
• UniProt: P37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)