Structure of PDB 2hwq Chain A Binding Site BS01

Receptor Information
>2hwq Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDLY
Ligand information
Ligand IDDRY
InChIInChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)38-19-6-17-34-18-16-25-21-27(12-14-30(25)34)39-22-32(35)36/h3-5,8-16,18,20-21H,2,6-7,17,19,22H2,1H3,(H,35,36)
InChIKeyCIJITCGUOBZSCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3ccc(c4)OCC(=O)O)C(=O)c5ccccc5
CACTVS 3.341CCCc1c(OCCCn2ccc3cc(OCC(O)=O)ccc23)ccc4cc(ccc14)C(=O)c5ccccc5
ACDLabs 10.04O=C(c1ccccc1)c5cc4ccc(OCCCn3c2ccc(OCC(=O)O)cc2cc3)c(c4cc5)CCC
FormulaC33 H31 N O5
Name[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-5-YL)OXY]ACETIC ACID;
{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-5-YLOXY}-ACETIC ACID
ChEMBLCHEMBL414868
DrugBank
ZINCZINC000016052147
PDB chain2hwq Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hwq Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists
Resolution1.97 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 Q286 F363 M364 H449
Binding residue
(residue number reindexed from 1)		F66 G68 C69 Q70 F147 M148 H233
Annotation score1
Binding affinityBindingDB: EC50=2210nM
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:2hwq, PDBe:2hwq, PDBj:2hwq
PDBsum2hwq
PubMed17034149
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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