Structure of PDB 2j14 Chain B Binding Site BS01

Receptor Information
>2j14 Chain B (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKAFSKHIYNAYLKNFNMTKKKARSILTGKPFVIHDIETLWQAEKGLLPP
YKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVH
EAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVK
FNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQA
NHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIY
K
Ligand information
Ligand IDGNI
InChIInChI=1S/C26H20Cl2N2O5/c27-19-9-10-21(20(28)15-19)34-12-11-29-26(33)23-24(18-8-4-5-16(13-18)14-22(31)32)30-35-25(23)17-6-2-1-3-7-17/h1-10,13,15H,11-12,14H2,(H,29,33)(H,31,32)
InChIKeyHINPKGVWVQYESB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc4ccc(OCCNC(=O)c2c(onc2c1cc(ccc1)CC(=O)O)c3ccccc3)c(Cl)c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c(no2)c3cccc(c3)CC(=O)O)C(=O)NCCOc4ccc(cc4Cl)Cl
CACTVS 3.341OC(=O)Cc1cccc(c1)c2noc(c3ccccc3)c2C(=O)NCCOc4ccc(Cl)cc4Cl
FormulaC26 H20 Cl2 N2 O5
Name(3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID
ChEMBLCHEMBL374078
DrugBank
ZINC
PDB chain2j14 Chain B Residue 1439 [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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PDB2j14 3,4,5-Trisubstituted Isoxazoles as Novel Ppardelta Agonists. Part 2
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F246 R248 C249 T253 H287 L294 L303 V305 V312 I328 K331 H413 M417 Y437
Binding residue
(residue number reindexed from 1)		F59 R61 C62 T66 H100 L107 L116 V118 V125 I141 K144 H226 M230 Y250
Annotation score1
Binding affinityBindingDB: EC50=70nM
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:2j14, PDBe:2j14, PDBj:2j14
PDBsum2j14
PubMed16931011
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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