Structure of PDB 6c1i Chain A Binding Site BS01

Receptor Information
>6c1i Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDM
SLHPLLQEIYKDL
Ligand information
Ligand IDEEY
InChIInChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)
InChIKeyFRPJSHKMZHWJBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)=O
OpenEye OEToolkits 2.0.6c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl
CACTVS 3.385[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2
FormulaC12 H8 Cl N3 O3
Name2-chloro-5-nitro-N-(pyridin-4-yl)benzamide
ChEMBLCHEMBL510698
DrugBank
ZINCZINC000000003381
PDB chain6c1i 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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PDB6c1i A structural mechanism for directing corepressor-selective inverse agonism of PPAR gamma.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		F282 C285 R288 S289 H323 I326 L330 H449 Y473
Binding residue
(residue number reindexed from 1)		F69 C72 R75 S76 H110 I113 L117 H236 Y260
Annotation score1
Binding affinityMOAD: ic50=85nM
BindingDB: IC50=1000nM
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:6c1i, PDBe:6c1i, PDBj:6c1i
PDBsum6c1i
PubMed30409975
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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