Structure of PDB 8zfo Chain B Binding Site BS02

Receptor Information

>8zfo Chain B (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ESADLRALAKHLYDSYIKSFPLTKAKARAILTSPFVIYDMNSLMMGEDEV
AIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIY
TMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNAL
ELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPE
SSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTHPLLQEIY

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 B Residue 502 [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 C285 R288 L330 I341 S342 M348 M364
Binding residue (residue number reindexed from 1)	I54 G57 C58 R61 L103 I114 S115 M121 M137
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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