Structure of PDB 3b3k Chain A Binding Site BS01

Receptor Information
>3b3k 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 IDLRG
InChIInChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1
InChIKeyTZTPJJNNACUQQR-FQEVSTJZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)c2ccccc2)Cc3ccccc3
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)Oc2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(cc2)c3ccccc3
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)Oc2ccc(cc2)c3ccccc3
FormulaC21 H18 O3
Name(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
ChEMBLCHEMBL191275
DrugBankDB08121
ZINCZINC000013671695
PDB chain3b3k 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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PDB3b3k 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
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 S289 H323 I326 Y327 L330 H449 L453 I456 M463 Y473
Binding residue
(residue number reindexed from 1)		F76 C79 Q80 S83 H117 I120 Y121 L124 H243 L247 I250 M257 Y267
Annotation score1
Binding affinityBindingDB: EC50=550nM
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:3b3k, PDBe:3b3k, PDBj:3b3k
PDBsum3b3k
PubMed19053776
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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