Structure of PDB 5tto Chain B Binding Site BS01

Receptor Information
>5tto Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKSPFVIYDMNSLMMGED
KIKFKHITEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYKD
Ligand information
Ligand ID7KK
InChIInChI=1S/C21H11BrCl2F2N2O3S/c22-14-8-18(26)20(9-17(14)25)32(29,30)28-12-6-15(23)21(16(24)7-12)31-13-5-11-3-1-2-4-19(11)27-10-13/h1-10,28H
InChIKeyIMNDKCZZKHFDEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4cc(c(cc4F)Br)F)Cl
CACTVS 3.385Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2
ACDLabs 12.01c2(c(c(cc(NS(c1c(cc(c(c1)F)Br)F)(=O)=O)c2)Cl)Oc4cc3ccccc3nc4)Cl
FormulaC21 H11 Br Cl2 F2 N2 O3 S
Name4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide
ChEMBLCHEMBL4090529
DrugBank
ZINC
PDB chain5tto 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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PDB5tto Structure-Activity Relationship of 2,4-Dichloro-N-(3,5-dichloro-4-(quinolin-3-yloxy)phenyl)benzenesulfonamide (INT131) Analogs for PPAR gamma-Targeted Antidiabetics.
Resolution2.246 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 R288 S289 Y327 F360 F363 M364 K367 H449
Binding residue
(residue number reindexed from 1)		F65 G67 C68 R71 S72 Y110 F143 F146 M147 K150 H232
Annotation score1
Binding affinityBindingDB: EC50=131nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5tto, PDBe:5tto, PDBj:5tto
PDBsum5tto
PubMed28485590
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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