Structure of PDB 6avi Chain B Binding Site BS01

Receptor Information
>6avi Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETHP
LLQEIYKDL
Ligand information
Ligand IDGW9
InChIInChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
InChIKeyDNTSIBUQMRRYIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
ACDLabs 10.04O=C(c1cc(ccc1Cl)[N+]([O-])=O)Nc2ccccc2
FormulaC13 H9 Cl N2 O3
Name2-chloro-5-nitro-N-phenylbenzamide
ChEMBLCHEMBL375270
DrugBankDB07863
ZINCZINC000000039173
PDB chain6avi Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6avi Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		F282 C285 R288 S289 F363 L453
Binding residue
(residue number reindexed from 1)		F69 C72 R75 S76 F150 L240
Annotation score1
Binding affinityBindingDB: EC50=2.0nM
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:6avi, PDBe:6avi, PDBj:6avi
PDBsum6avi
PubMed30575522
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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