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BioLiP

Structure of PDB 5z6s Chain A Binding Site BS02

Receptor Information
>5z6s 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]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDL
Ligand information
Ligand IDRTF
InChIInChI=1S/C23H21N3O4/c1-14-9-15(2)22(24-12-14)30-18-7-8-19-20(11-18)26(3)21(25-19)13-29-17-6-4-5-16(10-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyGEGLFSVXCSGSOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(c(nc1)Oc2ccc3c(c2)n(c(n3)COc4cccc(c4)C(=O)O)C)C
CACTVS 3.385Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ncc(C)cc4C)cc13
FormulaC23 H21 N3 O4
Name3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
ChEMBLCHEMBL4164423
DrugBank
ZINC
PDB chain5z6s Chain A Residue 501 [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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PDB5z6s Discovery of DS-6930, a potent selective PPAR gamma modulator. Part II: Lead optimization.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I249 L255 G258 E259 R280 G284 C285 S289 Y327 I341 F363 M364 K367
Binding residue
(residue number reindexed from 1)		I44 L50 G53 E54 R64 G68 C69 S73 Y111 I125 F147 M148 K151
Annotation score1
Binding affinityBindingDB: EC50=41nM
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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Cellular Component
External links
PDB RCSB:5z6s, PDBe:5z6s, PDBj:5z6s
PDBsum5z6s
PubMed30220602
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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