Structure of PDB 5z5s Chain A Binding Site BS02

Receptor Information
>5z5s 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 IDRTE
InChIInChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)
InChIKeyQCDBYUFGXWPSLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13
OpenEye OEToolkits 2.0.6Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl
ACDLabs 12.01c1(c(F)cc(cc1)Oc2cc3c(cc2)nc(n3C)COc4cc(ccc4)C(O)=O)Cl
FormulaC22 H16 Cl F N2 O4
Name3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid;
4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
ChEMBLCHEMBL4164753
DrugBank
ZINC
PDB chain5z5s 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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PDB5z5s Discovery of DS-6930, a potent selective PPAR gamma modulator. Part I: Lead identification.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I249 G258 E259 G284 C285 S289 Y327 L330 I341 M348 F363 M364 K367
Binding residue
(residue number reindexed from 1)		I44 G53 E54 G68 C69 S73 Y111 L114 I125 M132 F147 M148 K151
Annotation score1
Binding affinityBindingDB: EC50=68nM
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:5z5s, PDBe:5z5s, PDBj:5z5s
PDBsum5z5s
PubMed30241907
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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