Structure of PDB 3b0r Chain B Binding Site BS01

Receptor Information
>3b0r Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGDKSPFVIYDMNSLMMGE
DKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYG
VHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFA
VKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQL
KLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKHPLLQEIY
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 chain3b0r Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b0r Human PPAR gamma ligand binding dmain complexed with GW9662 in a covalent bonded form
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F282 C285 R288 S289 I326 Y327 L330 F363 H449 L453
Binding residue
(residue number reindexed from 1)		F61 C64 R67 S68 I105 Y106 L109 F142 H228 L232
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:3b0r, PDBe:3b0r, PDBj:3b0r
PDBsum3b0r
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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