Structure of PDB 5dvc Chain A Binding Site BS02

Receptor Information
>5dvc Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKIKFKHITPLKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNL
DLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKP
FGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDI
QDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKT
ETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDT53
InChIInChI=1S/C34H35N5O5/c1-37-16-18-38(19-17-37)23-25-12-14-28(15-13-25)33(40)35-22-26-6-4-7-27(20-26)24-44-32-11-3-2-10-31(32)36-34(41)29-8-5-9-30(21-29)39(42)43/h2-15,20-21H,16-19,22-24H2,1H3,(H,35,40)(H,36,41)
InChIKeySBYMRRQFPFQPFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O)c3
OpenEye OEToolkits 1.9.2CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(c3)COc4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1cccc(c1)C(=O)Nc2ccccc2OCc3cc(ccc3)CNC(=O)c4ccc(cc4)CN5CCN(CC5)C
FormulaC34 H35 N5 O5
NameN-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
ChEMBL
DrugBank
ZINCZINC000584905696
PDB chain5dvc 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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PDB5dvc Human PPARgamma ligand binding dmain complexed with SB1453 in a covalent bonded form
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I262 F264 I267 F282 G284 C285 Q286 R288 S289 I326 L330 I341 S342 E343 F363 L469 Y473
Binding residue
(residue number reindexed from 1)		I57 F59 I62 F73 G75 C76 Q77 R79 S80 I117 L121 I132 S133 E134 F154 L260 Y264
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:5dvc, PDBe:5dvc, PDBj:5dvc
PDBsum5dvc
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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