Structure of PDB 5u3t Chain B Binding Site BS02

Receptor Information
>5u3t Chain B (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLKAFSKHIYNAYLKNFNMTKKKARSILTGKTAPFVIHDIETLWQAEKG
LVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFL
NDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFS
DIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQD
TILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTET
ETSLHPLLQEIYKDMY
Ligand information
Ligand ID7UY
InChIInChI=1S/C27H31NO4S/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-33-19-24)18-23-8-5-6-9-25(23)32-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)
InChIKeyLOGOGDCJQQSNJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cccc(c1CN(C(C)C)C(c2ccc(cc2)c3ccsc3)=O)OCCCCCC(O)=O
OpenEye OEToolkits 2.0.6CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccsc3
CACTVS 3.385CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3
FormulaC27 H31 N O4 S
Name6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5u3t Chain B Residue 501 [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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PDB5u3t Structural basis for specific ligation of the peroxisome proliferator-activated receptor delta.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W228 V245 R248 C249 T253 H287 L303 V305 I328 M417 L433 Y437
Binding residue
(residue number reindexed from 1)		W53 V70 R73 C74 T78 H112 L128 V130 I153 M242 L258 Y262
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:5u3t, PDBe:5u3t, PDBj:5u3t
PDBsum5u3t
PubMed28320959
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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