Structure of PDB 5azv Chain B Binding Site BS01

Receptor Information
>5azv Chain B (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKDKSPFVIYDMNSLMMG
EDKIEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYG
VHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFA
VKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQL
KLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTPLLQEIYK
Ligand information
Ligand ID4M5
InChIInChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-15H,2,4,9-10,16-20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-
InChIKeyXXHHYIQPKMKZSU-BBBWWSJWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC/C=C\CC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
OpenEye OEToolkits 2.0.4CCC=CCC(=O)CCC=CCC=CCC=CCC=CCCC(=O)O
CACTVS 3.385CC\C=C/CC(=O)CC\C=C/C/C=C\C\C=C/C\C=C/CCC(O)=O
CACTVS 3.385CCC=CCC(=O)CCC=CCC=CCC=CCC=CCCC(O)=O
FormulaC22 H32 O3
Name(4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid
ChEMBL
DrugBank
ZINCZINC000034774048
PDB chain5azv Chain B Residue 501 [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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PDB5azv 17-OxoDHA Is a PPAR alpha/gamma Dual Covalent Modifier and Agonist
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I281 G284 C285 R288 S289 Y327 L330 I341 S342 M364 H449
Binding residue
(residue number reindexed from 1)		I60 G63 C64 R67 S68 Y106 L109 I120 S121 M143 H228
Annotation score1
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:5azv, PDBe:5azv, PDBj:5azv
PDBsum5azv
PubMed27337155
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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