Structure of PDB 2zk3 Chain A Binding Site BS01

Receptor Information
>2zk3 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKS
IPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREF
LKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLN
VKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL
LQVIKKTETDMSLHPLLQEIYKDL
Ligand information
Ligand IDOCX
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9+,14-11+,16-13?
InChIKeyULAXHDZCBOQYGV-IXYQYOLGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C\C\C=C\C=CC(=O)C\C=C\CCCC(=O)O
CACTVS 3.341CCCCCC=CCC=CC=CC(=O)CC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC=CCC=CC=CC(=O)CC=CCCCC(=O)O
CACTVS 3.341CCCCC\C=C\C\C=C\C=C\C(=O)C\C=C\CCCC(O)=O
ACDLabs 10.04O=C(\C=C\C=C\C/C=C/CCCCC)C/C=C/CCCC(=O)O
FormulaC20 H30 O3
Name(5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid;
8-oxo-eicosatetraenoic acid
ChEMBL
DrugBank
ZINC
PDB chain2zk3 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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PDB2zk3 Structural insight into PPARgamma activation through covalent modification with endogenous fatty acids
Resolution2.58 Å
Binding residue
(original residue number in PDB)		F282 C285 R288 S289 H323 Y327 M364 H449 L453 L469 Y473
Binding residue
(residue number reindexed from 1)		F80 C83 R86 S87 H121 Y125 M162 H247 L251 L267 Y271
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:2zk3, PDBe:2zk3, PDBj:2zk3
PDBsum2zk3
PubMed18977231
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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