Structure of PDB 3u9q Chain A Binding Site BS02

Receptor Information
>3u9q Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMM
GEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDL
Ligand information
Ligand IDDKA
InChIInChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKeyGHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0CCCCCCCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCCCCCC
FormulaC10 H20 O2
NameDECANOIC ACID
ChEMBLCHEMBL107498
DrugBankDB03600
ZINCZINC000001529229
PDB chain3u9q 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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PDB3u9q Identification and Mechanism of 10-Carbon Fatty Acid as Modulating Ligand of Peroxisome Proliferator-activated Receptors.
Resolution1.522 Å
Binding residue
(original residue number in PDB)		I281 F282 C285 S289 H323 F363 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		I62 F63 C66 S70 H104 F144 H230 L250 Y254
Annotation score1
Binding affinityMOAD: Ki=41.7uM
PDBbind-CN: -logKd/Ki=4.38,Ki=41.7uM
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:3u9q, PDBe:3u9q, PDBj:3u9q
PDBsum3u9q
PubMed22039047
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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