Structure of PDB 3g8i Chain A Binding Site BS02

Receptor Information
>3g8i Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKSLAKRIYEAYLKNFNMNKVKARVILSPPFVIHDMETLCMAEKTLVAK
LKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVY
EAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMK
FNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQS
NHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIY
RDMY
Ligand information
Ligand IDRO7
InChIInChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyDAYKLWSKQJBGCS-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)C[C@@H](C(=O)O)OC
ACDLabs 10.04O=C(O)C(OC)Cc4ccc(OCCc1nc(oc1C)c2ccccc2)c3c4scc3
CACTVS 3.341CO[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC(C(=O)O)OC
CACTVS 3.341CO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O
FormulaC24 H23 N O5 S
Name(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
ChEMBLCHEMBL519504
DrugBankDB08915
ZINCZINC000049573657
PDB chain3g8i Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3g8i Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V255 F273 C276 S280 Y314 L321 M330 V332 M355 K358 H440 Y464
Binding residue
(residue number reindexed from 1)		V48 F59 C62 S66 Y100 L107 M116 V118 M141 K144 H226 Y250
Annotation score1
Binding affinityMOAD: ic50=0.038uM
PDBbind-CN: -logKd/Ki=7.42,IC50=0.038uM
BindingDB: IC50=38nM,EC50=103nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3g8i, PDBe:3g8i, PDBj:3g8i
PDBsum3g8i
PubMed19349176
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

[Back to BioLiP]