Structure of PDB 3k8s Chain B Binding Site BS01

Receptor Information
>3k8s 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]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDLY
Ligand information
Ligand IDZ27
InChIInChI=1S/C20H10Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,28H
InChIKeyBYUHFXVHEGWPSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc4ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c4
CACTVS 3.352FC(F)(F)c1ccc(c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)cc4n3)c(Cl)c2
OpenEye OEToolkits 1.7.0c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)Nc2ccc(c(c2)Cl)Sc3nc4cc(ccc4s3)Cl
FormulaC20 H10 Cl3 F3 N2 O2 S3
Name2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
ChEMBLCHEMBL1236927
DrugBank
ZINCZINC000037868313
PDB chain3k8s Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3k8s T2384, a novel antidiabetic agent with unique peroxisome proliferator-activated receptor gamma binding properties
Resolution2.55 Å
Binding residue
(original residue number in PDB)		E259 R280 G284 C285 I341 S342 M348
Binding residue
(residue number reindexed from 1)		E53 R61 G65 C66 I122 S123 M129
Annotation score1
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:3k8s, PDBe:3k8s, PDBj:3k8s
PDBsum3k8s
PubMed18263587
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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