Structure of PDB 8zft Chain B Binding Site BS01

Receptor Information
>8zft Chain B (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGSPFVIYDMNSLMMGEDK
IKFEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGV
HEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAV
KFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLK
LNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEHPLLQEIYKD
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 chain8zft 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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PDB8zft Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F282 C285 R288 S289 H323 I326 L330 F363 H449
Binding residue
(residue number reindexed from 1)		F60 C63 R66 S67 H101 I104 L108 F141 H227
Annotation score1
External links
PDB RCSB:8zft, PDBe:8zft, PDBj:8zft
PDBsum8zft
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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