Structure of PDB 5dv8 Chain A Binding Site BS02

Receptor Information
>5dv8 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKIKFKHITPLSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVN
LDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRK
PFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIED
IQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKK
TETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDT51
InChIInChI=1S/C34H35N5O5/c1-37-17-19-38(20-18-37)23-25-13-15-26(16-14-25)33(40)35-22-28-7-2-3-8-29(28)24-44-32-12-5-4-11-31(32)36-34(41)27-9-6-10-30(21-27)39(42)43/h2-16,21H,17-20,22-24H2,1H3,(H,35,40)(H,36,41)
InChIKeyVZOUZIPPEQZPII-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3ccccc3COc4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3ccccc3COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O
ACDLabs 12.01O=[N+](c1cc(ccc1)C(=O)Nc2c(cccc2)OCc3ccccc3CNC(=O)c4ccc(cc4)CN5CCN(CC5)C)[O-]
FormulaC34 H35 N5 O5
NameN-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
ChEMBL
DrugBank
ZINCZINC000584905698
PDB chain5dv8 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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PDB5dv8 Human PPARgamma ligand binding dmain complexed with SB1451 in a covalent bonded form
Resolution2.75 Å
Binding residue
(original residue number in PDB)		H266 F282 G284 C285 Q286 F287 R288 S289 I326 L330 I341 S342 F363 Y473
Binding residue
(residue number reindexed from 1)		H61 F74 G76 C77 Q78 F79 R80 S81 I118 L122 I133 S134 F155 Y265
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:5dv8, PDBe:5dv8, PDBj:5dv8
PDBsum5dv8
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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