Structure of PDB 3hod Chain A Binding Site BS01

Receptor Information
>3hod Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETDMSLHPLLQEIYKDL
Ligand information
Ligand IDZZH
InChIInChI=1S/C22H20O3/c23-22(24)21(16-18-9-5-2-6-10-18)25-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,23,24)/t21-/m0/s1
InChIKeyYVAQXSJDDQRTTP-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2ccc(cc2)OC(Cc3ccccc3)C(=O)O
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)Cc2ccccc2)Cc3ccccc3
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2
FormulaC22 H20 O3
Name(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
ChEMBLCHEMBL489074
DrugBank
ZINCZINC000045284038
PDB chain3hod Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hod New 2-Aryloxy-3-phenyl-propanoic Acids As Peroxisome Proliferator-Activated Receptors alpha/gamma Dual Agonists with Improved Potency and Reduced Adverse Effects on Skeletal Muscle Function
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F282 Q283 C285 Q286 S289 H323 F363 H449 L453 M463 S464 L469 Y473
Binding residue
(residue number reindexed from 1)		F76 Q77 C79 Q80 S83 H117 F157 H243 L247 M257 S258 L263 Y267
Annotation score1
Binding affinityBindingDB: EC50=572nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hod, PDBe:3hod, PDBj:3hod
PDBsum3hod
PubMed19775169
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]