Structure of PDB 3gwx Chain B Binding Site BS01

Receptor Information
>3gwx Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLW
QAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSF
SSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSL
RKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRV
EAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRI
KKTETETSLHPLLQEIYKDMY
Ligand information
Ligand IDEPA
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyJAZBEHYOTPTENJ-JLNKQSITSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC=CCC=CCC=CCC=CCC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
CACTVS 3.341CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O
ACDLabs 10.04O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
OpenEye OEToolkits 1.5.0CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O
FormulaC20 H30 O2
Name5,8,11,14,17-EICOSAPENTAENOIC ACID
ChEMBLCHEMBL460026
DrugBankDB00159
ZINCZINC000004474603
PDB chain3gwx Chain B Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3gwx Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C285 T288 T289 I326 H449 L469
Binding residue
(residue number reindexed from 1)		C79 T82 T83 I120 H243 L263
Annotation score1
Binding affinityMOAD: ic50=4uM
BindingDB: IC50=4000nM
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:3gwx, PDBe:3gwx, PDBj:3gwx
PDBsum3gwx
PubMed10198642
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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