Structure of PDB 8zfs Chain A Binding Site BS01

Receptor Information
>8zfs Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKD
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 chain8zfs 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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PDB8zfs Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 S289 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F66 C69 Q70 S73 F147 M148 H233 Y257
Annotation score1
External links
PDB RCSB:8zfs, PDBe:8zfs, PDBj:8zfs
PDBsum8zfs
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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