Structure of PDB 6tdc Chain A Binding Site BS01

Receptor Information
>6tdc Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMN
SLMMGEDKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYKDLY
Ligand information
Ligand ID4F1
InChIInChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)
InChIKeyDANLZOIRUUHIIX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3(C(=O)c1c(Cl)cccc1C(F)(F)F)c4ccccc4c(c2ccc(cc2)C(O)=O)n3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24
FormulaC22 H12 Cl F3 N2 O3
Name4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid
ChEMBLCHEMBL3598140
DrugBank
ZINCZINC000145839845
PDB chain6tdc Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tdc Binding of PPAR(gamma) to MRL871
Resolution2.328 Å
Binding residue
(original residue number in PDB)		F310 C313 Q314 R316 I354 L358 M362 I369 S370 F391 M392 K395 F396 H477
Binding residue
(residue number reindexed from 1)		F65 C68 Q69 R71 I109 L113 M117 I124 S125 F146 M147 K150 F151 H232
Annotation score1
Binding affinityBindingDB: IC50=130nM
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:6tdc, PDBe:6tdc, PDBj:6tdc
PDBsum6tdc
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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