Structure of PDB 8zfr Chain B Binding Site BS02

Receptor Information

>8zfr Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEHPLLQEI
YK

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

8zfr 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	8zfr Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution	2.73 Å
Binding residue (original residue number in PDB)	F264 I281 F282 G284 R288 L330 I341 S342 M348 M364
Binding residue (residue number reindexed from 1)	F58 I64 F65 G67 R71 L113 I124 S125 M131 M147
Annotation score	1

External links

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

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