Structure of PDB 3x1i Chain A Binding Site BS01

Receptor Information
>3x1i 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]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGTTDKSPFVIYDMNSLM
MGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYKD
Ligand information
Ligand ID66B
InChIInChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-22H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12-,17-16+
InChIKeySOUDNDRWZSIFBW-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)CCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=CC\C=C/C\C=C/CC
CACTVS 3.385CC\C=C/C/C=C\C\C=C/C\C=C/CC\C=C\CC(=O)CCCCC(O)=O
CACTVS 3.385CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCCC(O)=O
OpenEye OEToolkits 1.7.6CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCCC(=O)O
FormulaC24 H36 O3
Name(8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid
ChEMBL
DrugBank
ZINCZINC000263621051
PDB chain3x1i Chain A 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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PDB3x1i Characterization of covalent bond formation between PPAR gamma and oxo-fatty acids.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 H323 Y327 I341 S342 E343 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		C67 R70 S71 H105 Y109 I123 S124 E125 M146 H231 Y255
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:3x1i, PDBe:3x1i, PDBj:3x1i
PDBsum3x1i
PubMed25785518
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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