Structure of PDB 6e5a Chain A Binding Site BS01

Receptor Information
>6e5a Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYKDL
Ligand information
Ligand IDHV4
InChIInChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-
InChIKeyQREKGPHPIGGKCE-FLIBITNWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C#CCOc1ccc(cc1)/C=C\2/C(=O)NC(=S)S2
CACTVS 3.385O=C1NC(=S)SC1=Cc2ccc(OCC#C)cc2
ACDLabs 12.01C(#C)COc1ccc(cc1)\C=C2/SC(=S)NC2=O
OpenEye OEToolkits 2.0.6C#CCOc1ccc(cc1)C=C2C(=O)NC(=S)S2
CACTVS 3.385O=C/1NC(=S)SC/1=C/c2ccc(OCC#C)cc2
FormulaC13 H9 N O2 S2
Name(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
ChEMBLCHEMBL4447565
DrugBank
ZINCZINC000209245656
PDB chain6e5a 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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PDB6e5a Shooting three inflammatory targets with a single bullet: Novel multi-targeting anti-inflammatory glitazones.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I281 C285 R288 I341 S342 M364
Binding residue
(residue number reindexed from 1)		I64 C68 R71 I124 S125 M147
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:6e5a, PDBe:6e5a, PDBj:6e5a
PDBsum6e5a
PubMed30818268
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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