Structure of PDB 3d5f Chain A Binding Site BS01

Receptor Information
>3d5f 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]
LKAFSKHIYNAYLKNFNMTKKKARSILTGPFVIHDIETLWQAEKGLVWLP
PYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGV
HEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAV
KFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQ
ANHPDAQQLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEI
YKDM
Ligand information
Ligand IDL41
InChIInChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
InChIKeyHBBVCKCCQCQCTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(O)=O)cc2)C(C)=O
ACDLabs 10.04O=C(O)COc2ccc(OCCCOc1ccc(C(=O)C)c(O)c1CCC)cc2
OpenEye OEToolkits 1.5.0CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O
FormulaC22 H26 O7
Name{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid
ChEMBLCHEMBL153057
DrugBankDB08078
ZINCZINC000002541693
PDB chain3d5f Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3d5f PPAR-Delta Activation Contributes to Neuroprotectio Against Thapsigargin-Induced SH-SY5Y Cell Death
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R284 C285 T288 T289 H323 L330 L339 V341 H449 L469
Binding residue
(residue number reindexed from 1)		R62 C63 T66 T67 H101 L108 L117 V119 H227 L247
Annotation score1
Binding affinityBindingDB: EC50=39nM,IC50=13nM,Kd=0.430000nM
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:3d5f, PDBe:3d5f, PDBj:3d5f
PDBsum3d5f
PubMed
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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