Structure of PDB 8zfo Chain A Binding Site BS01

Receptor Information

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

ESADLRALAKHLYDSYIKSFPLTKAKARAILTKSPFVIYDMNSLMMGEDK
IKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVH
EIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVK
FNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKL
NHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIY

Ligand information

Ligand ID

NZA

InChI

InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)

InChIKey

VUPOTURDKDMIGQ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc4ccccc4
ACDLabs 10.04	Clc1ccc(cc1)Cn4c2ccc(Cl)cc2c(Sc3ccccc3)c4C(=O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Sc2c3cc(ccc3n(c2C(=O)O)Cc4ccc(cc4)Cl)Cl

Formula

C22 H15 Cl2 N O2 S

Name

5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID;
NTZDPA

PDB chain

8zfo 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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Structure summary

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PDB	8zfo Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution	3.15 Å
Binding residue (original residue number in PDB)	I281 G284 R288 L330 L333 I341 S342 M348
Binding residue (residue number reindexed from 1)	I58 G61 R65 L107 L110 I118 S119 M125
Annotation score	1

External links

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

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