Structure of PDB 3cdp Chain A Binding Site BS01

Receptor Information
>3cdp 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 IDYRG
InChIInChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
InChIKeyCPBLTMSKPQDJPW-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cl)cc2
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)Cl
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(cc2)Cl
ACDLabs 10.04Clc2ccc(OC(C(=O)O)Cc1ccccc1)cc2
FormulaC15 H13 Cl O3
Name(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
ChEMBLCHEMBL364748
DrugBankDB08760
ZINCZINC000013671687
PDB chain3cdp 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]
PDB3cdp Synthesis, biological evaluation and molecular investigation of fluorinated peroxisome proliferator-activated receptors alpha/gamma dual agonists
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 S289 H323 H449 L453 Y473
Binding residue
(residue number reindexed from 1)		F76 C79 Q80 S83 H117 H243 L247 Y267
Annotation score1
Binding affinityBindingDB: EC50=2692nM
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:3cdp, PDBe:3cdp, PDBj:3cdp
PDBsum3cdp
PubMed22341573
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]