Structure of PDB 3bc5 Chain A Binding Site BS01

Receptor Information
>3bc5 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTSPFVIYDMNS
LMMGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEMS
LHPLLQEIYKDLY
Ligand information
Ligand IDZAA
InChIInChI=1S/C29H26N4O4/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23/h2-14,17H,15-16,18-19H2,1H3,(H,34,35)
InChIKeyQIGYDDWEDSMCSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O
ACDLabs 10.04O=C(O)Cc1nn(nc1Cc4cc(OCCc2nc(oc2C)c3ccccc3)ccc4)c5ccccc5
CACTVS 3.341Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5
FormulaC29 H26 N4 O4
Name(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid;
2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID
ChEMBLCHEMBL491751
DrugBank
ZINC
PDB chain3bc5 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bc5 Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 I341 F360 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F70 G72 C73 I129 F148 F151 M152 H237 Y259
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: EC50=4nM,IC50=5nM
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:3bc5, PDBe:3bc5, PDBj:3bc5
PDBsum3bc5
PubMed19201606
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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