Structure of PDB 8zfp Chain B Binding Site BS01

Receptor Information

>8zfp Chain B (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGDKSPFVIYDMNSLMMGE
DKIKFKHEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEPLLQEIYK

Ligand information

Ligand ID

GW9

InChI

InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)

InChIKey

DNTSIBUQMRRYIU-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
ACDLabs 10.04	O=C(c1cc(ccc1Cl)[N+]([O-])=O)Nc2ccccc2

Formula

C13 H9 Cl N2 O3

Name

2-chloro-5-nitro-N-phenylbenzamide

PDB chain

8zfp 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	8zfp Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution	2.48 Å
Binding residue (original residue number in PDB)	I281 F282 C285 S289 F360 F363 M364 H449 L453
Binding residue (residue number reindexed from 1)	I63 F64 C67 S71 F142 F145 M146 H231 L235
Annotation score	1

External links

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

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