Structure of PDB 1nyx Chain A Binding Site BS01

Receptor Information
>1nyx 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]
DQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDL
Ligand information
Ligand IDDRF
InChIInChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeyWMUIIGVAWPWQAW-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2cccc4)C(=O)O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2cccc4)C(=O)O
CACTVS 3.341CCO[CH](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O
ACDLabs 10.04O=C(O)C(OCC)Cc4ccc(OCCN1c3c(Oc2c1cccc2)cccc3)cc4
CACTVS 3.341CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O
FormulaC25 H25 N O5
Name(2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID;
RAGAGLITAZAR
ChEMBLCHEMBL24038
DrugBankDB07675
ZINC
PDB chain1nyx Chain A Residue 101 [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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PDB1nyx Synthesis and biological and structural characterization of the dual-acting peroxisome proliferator-activated receptor alpha/gamma agonist ragaglitazar
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I281 F282 C285 Q286 R288 S289 H323 I326 L330 I341 S342 M348 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		I65 F66 C69 Q70 R72 S73 H107 I110 L114 I125 S126 M132 H233 L253 Y257
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.04,IC50=0.092uM
BindingDB: EC50=575nM,Ki=90nM
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:1nyx, PDBe:1nyx, PDBj:1nyx
PDBsum1nyx
PubMed12672231
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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