Structure of PDB 2q5s Chain B Binding Site BS01

Receptor Information
>2q5s Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKKSPFVIYDMNSLMMGE
DKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMLHPL
LQEIYKDL
Ligand information
Ligand IDNZA
InChIInChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
InChIKeyVUPOTURDKDMIGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc4ccccc4
ACDLabs 10.04Clc1ccc(cc1)Cn4c2ccc(Cl)cc2c(Sc3ccccc3)c4C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2c3cc(ccc3n(c2C(=O)O)Cc4ccc(cc4)Cl)Cl
FormulaC22 H15 Cl2 N O2 S
Name5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID;
NTZDPA
ChEMBLCHEMBL370152
DrugBank
ZINCZINC000001492396
PDB chain2q5s Chain B Residue 5001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q5s Partial Agonists Activate PPARgamma Using a Helix 12 Independent Mechanism
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I281 G284 C285 R288 I341 S342 M348 M364
Binding residue
(residue number reindexed from 1)		I64 G67 C68 R71 I124 S125 M131 M147
Annotation score1
Binding affinityBindingDB: EC50=57nM,IC50=26nM,Kd=29nM
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:2q5s, PDBe:2q5s, PDBj:2q5s
PDBsum2q5s
PubMed17937915
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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