Structure of PDB 2hwr Chain A Binding Site BS01

Receptor Information
>2hwr 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 IDDRD
InChIInChI=1S/C35H35NO5/c1-4-10-28-27-17-15-26(33(37)24-11-6-5-7-12-24)23-25(27)16-18-31(28)40-22-9-20-36-21-19-29-30(36)13-8-14-32(29)41-35(2,3)34(38)39/h5-8,11-19,21,23H,4,9-10,20,22H2,1-3H3,(H,38,39)
InChIKeyPTLLEIWUBIYUFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(Oc1cccc2c1ccn2CCCOc5ccc4cc(C(=O)c3ccccc3)ccc4c5CCC)(C)C
OpenEye OEToolkits 1.5.0CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5
CACTVS 3.341CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5
FormulaC35 H35 N O5
Name2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID;
2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID
ChEMBLCHEMBL216395
DrugBank
ZINCZINC000016052148
PDB chain2hwr Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hwr Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists
Resolution2.34 Å
Binding residue
(original residue number in PDB)		E259 R280 F282 G284 C285 Q286 R288 S289 H323 L330 I341 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		E53 R64 F66 G68 C69 Q70 R72 S73 H107 L114 I125 F147 M148 H233 Y257
Annotation score1
Binding affinityBindingDB: EC50=210nM
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:2hwr, PDBe:2hwr, PDBj:2hwr
PDBsum2hwr
PubMed17034149
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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