Structure of PDB 5u3v Chain B Binding Site BS02

Receptor Information
>5u3v Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKAAPFVIHDIETLWQA
EKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSS
LFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRK
PFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEA
IQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKK
TETETSLHPLLQEIYKDM
Ligand information
Ligand ID7TY
InChIInChI=1S/C29H33NO5/c31-28(32)12-2-1-7-18-35-27-11-6-3-8-24(27)20-30(26-9-4-5-10-26)29(33)23-15-13-22(14-16-23)25-17-19-34-21-25/h3,6,8,11,13-17,19,21,26H,1-2,4-5,7,9-10,12,18,20H2,(H,31,32)
InChIKeyNAVKABWFOLEGSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(c(ccc1)OCCCCCC(O)=O)CN(C2CCCC2)C(c4ccc(c3cocc3)cc4)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O
CACTVS 3.385OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4
FormulaC29 H33 N O5
Name6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5u3v Chain B Residue 502 [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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PDB5u3v Structural basis for specific ligation of the peroxisome proliferator-activated receptor delta.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		W228 C249 T252 T253 I290 V305 V312 I328 K331 H413 L433 Y437
Binding residue
(residue number reindexed from 1)		W56 C77 T80 T81 I118 V133 V140 I156 K159 H241 L261 Y265
Annotation score1
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:5u3v, PDBe:5u3v, PDBj:5u3v
PDBsum5u3v
PubMed28320959
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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