Structure of PDB 5wr1 Chain A Binding Site BS01

Receptor Information
>5wr1 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 ID8XO
InChIInChI=1S/C18H30N4O3/c19-22-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(23)15-20-16-18(24)25/h11,13,15H,1-10,12,14,16H2,(H,24,25)/b13-11+,20-15+
InChIKeyVMJXHBQSQBKHEB-PZBCRXGTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(CCCCCCN=[N+]=[N-])CCCCC/C=C/C(=O)/C=N/CC(=O)O
CACTVS 3.385OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN=[N+]=[N-]
CACTVS 3.385OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCN=[N+]=[N-]
OpenEye OEToolkits 2.0.6C(CCCCCCN=[N+]=[N-])CCCCCC=CC(=O)C=NCC(=O)O
FormulaC18 H30 N4 O3
Name2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5wr1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wr1 On-site reaction for PPAR gamma modification using a specific bifunctional ligand
Resolution2.34 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 Y327 I341 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F64 C67 Q68 Y109 I123 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:5wr1, PDBe:5wr1, PDBj:5wr1
PDBsum5wr1
PubMed29097031
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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