Structure of PDB 8zfr Chain B Binding Site BS01

Receptor Information
>8zfr Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEHPLLQEI
YK
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 chain8zfr Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8zfr Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 I326 Y327 L330 F363
Binding residue
(residue number reindexed from 1)		F65 C68 Q69 I109 Y110 L113 F146
Annotation score1
External links
PDB RCSB:8zfr, PDBe:8zfr, PDBj:8zfr
PDBsum8zfr
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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