Structure of PDB 8zfq Chain B Binding Site BS01

Receptor Information

>8zfq Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEHPLLQ
EIYKD

Ligand information

Ligand ID

EEY

InChI

InChI=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)

InChIKey

FRPJSHKMZHWJBE-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)=O
OpenEye OEToolkits 2.0.6	c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl
CACTVS 3.385	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2

Formula

C12 H8 Cl N3 O3

Name

2-chloro-5-nitro-N-(pyridin-4-yl)benzamide

PDB chain

8zfq Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8zfq Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution	2.49 Å
Binding residue (original residue number in PDB)	F282 C285 R288 S289 H323 L330 H449 L453
Binding residue (residue number reindexed from 1)	F67 C70 R73 S74 H108 L115 H234 L238
Annotation score	1

External links

PDB	RCSB:8zfq, PDBe:8zfq, PDBj:8zfq
PDBsum	8zfq
PubMed
UniProt	P37231\|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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