Structure of PDB 3x1h Chain B Binding Site BS01

Receptor Information
>3x1h Chain B (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKDKSPFVIYDMNSLMMGE
DKIKFKHITPKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTHPLLQ
EIYK
Ligand information
Ligand ID5OX
InChIInChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-18-21-23(25)26/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,17-16+
InChIKeyDIXZZUWKTKHHEG-IIFHDYRKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(=O)CCCC(=O)O
CACTVS 3.385CC/C=C\C\C=C/C\C=C/C\C=C/CC\C=C\CC(=O)CCCC(O)=O
CACTVS 3.385CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCC(O)=O
ACDLabs 12.01O=C(O)CCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CC\C=C/CC
OpenEye OEToolkits 1.7.6CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCC(=O)O
FormulaC23 H34 O3
Name(7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid
ChEMBL
DrugBank
ZINCZINC000263620354
PDB chain3x1h 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3x1h Characterization of covalent bond formation between PPAR gamma and oxo-fatty acids.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I281 G284 C285 R288 S289 L330 V339 L340 I341 M364
Binding residue
(residue number reindexed from 1)		I67 G70 C71 R74 S75 L116 V125 L126 I127 M150
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3x1h, PDBe:3x1h, PDBj:3x1h
PDBsum3x1h
PubMed25785518
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]