Structure of PDB 8fkd Chain A Binding Site BS02

Receptor Information
>8fkd 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]
GQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKIKFQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNL
DLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKP
FGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDI
QDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKT
ETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDY5O
InChIInChI=1S/C13H7ClN4O3/c14-12-4-3-10(18(20)21)5-11(12)13(19)17-9-2-1-8(6-15)16-7-9/h1-5,7H,(H,17,19)
InChIKeyGGFOYRUYCGALNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc2)C#N
ACDLabs 12.01N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cn1
OpenEye OEToolkits 2.0.7c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(nc2)C#N)Cl
FormulaC13 H7 Cl N4 O3
Name2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide
ChEMBL
DrugBank
ZINC
PDB chain8fkd 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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PDB8fkd Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and SR33068
Resolution2.22 Å
Binding residue
(original residue number in PDB)		I281 F282 C285 Q286 H323 F363 K367 V446 H449 Y473 L476 Y477
Binding residue
(residue number reindexed from 1)		I72 F73 C76 Q77 H114 F154 K158 V237 H240 Y264 L267 Y268
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:8fkd, PDBe:8fkd, PDBj:8fkd
PDBsum8fkd
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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