Structure of PDB 3cds Chain A Binding Site BS01

Receptor Information
>3cds 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 IDGRR
InChIInChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyCJMVTSLLWMPEKQ-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1ccc(cc1)O[C@@H](Cc2ccccc2)C(=O)O
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)CC)Cc2ccccc2
CACTVS 3.341CCc1ccc(O[CH](Cc2ccccc2)C(O)=O)cc1
OpenEye OEToolkits 1.5.0CCc1ccc(cc1)OC(Cc2ccccc2)C(=O)O
CACTVS 3.341CCc1ccc(O[C@@H](Cc2ccccc2)C(O)=O)cc1
FormulaC17 H18 O3
Name(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
ChEMBLCHEMBL191060
DrugBankDB07842
ZINCZINC000013671697
PDB chain3cds Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cds Crystal Structure of the Peroxisome Proliferator-Activated Receptor gamma (PPARgamma) Ligand Binding Domain Complexed with a Novel Partial Agonist: A New Region of the Hydrophobic Pocket Could Be Exploited for Drug Design
Resolution2.65 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 S289 H323 H449 M463 Y473
Binding residue
(residue number reindexed from 1)		F76 C79 Q80 S83 H117 H243 M257 Y267
Annotation score1
Binding affinityBindingDB: EC50=3600nM
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:3cds, PDBe:3cds, PDBj:3cds
PDBsum3cds
PubMed19053776
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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