Structure of PDB 5wqx Chain A Binding Site BS01

Receptor Information
>5wqx 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]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTDKSPFVIYDMNSLMM
GEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYKD
Ligand information
Ligand IDT65
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-19-16-18(21)22/h11-12,15H,2-10,13-14,16H2,1H3,(H,21,22)/b12-11+,19-15+
InChIKeyYSSZBWQPDXCJEP-IHFZGXTKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCC\C=C\CCC(=O)C=NCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCC=CCCC(=O)C=NCC(=O)O
CACTVS 3.385CCCCCCCCCCC=CCCC(=O)C=NCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCC/C=C/CCC(=O)/C=N/CC(=O)O
FormulaC18 H31 N O3
Name2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5wqx 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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PDB5wqx On-site reaction for PPAR gamma modification using a specific bifunctional ligand
Resolution2.29 Å
Binding residue
(original residue number in PDB)		C285 Q286 R288 Y327 I341 S342 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		C67 Q68 R70 Y109 I123 S124 F145 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:5wqx, PDBe:5wqx, PDBj:5wqx
PDBsum5wqx
PubMed29097031
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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