Structure of PDB 1rdt Chain D Binding Site BS02

Receptor Information
>1rdt Chain D (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHE
IIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKF
NALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLN
HPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK
DLY
Ligand information
Ligand ID570
InChIInChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
InChIKeyZZCHHVUQYRMYLW-HKBQPEDESA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1oc(nc1CCOc2ccc(C[CH](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5
ACDLabs 10.04O=C(c1ccccc1)c2ccccc2NC(C(=O)O)Cc5ccc(OCCc3nc(oc3C)c4ccccc4)cc5
CACTVS 3.341Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(C(=O)O)Nc4ccccc4C(=O)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)Nc4ccccc4C(=O)c5ccccc5
FormulaC34 H30 N2 O5
Name2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID;
GI262570;
Farglitazar
ChEMBLCHEMBL107367
DrugBank
ZINCZINC000049639808
PDB chain1rdt Chain D Residue 478 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rdt Structure-based design of potent retinoid X receptor alpha agonists.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 Q286 S289 H323 Y327 I341 F363 M364 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F58 G60 C61 Q62 S65 H99 Y103 I117 F139 M140 H225 L245 Y249
Annotation score1
Binding affinityBindingDB: Ki=1.1nM,EC50=0.338844nM,IC50=25nM
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:1rdt, PDBe:1rdt, PDBj:1rdt
PDBsum1rdt
PubMed15056000
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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