Structure of PDB 3peq Chain A Binding Site BS03

Receptor Information
>3peq Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLKAFSKHIYNAYLKNFNMTKKKARSILTAPFVIHDIETLWQAEKGLVW
LPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKY
GVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEF
AVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFH
LQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQ
EIYKD
Ligand information
Ligand IDJZR
InChIInChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyJVAZJLFFSJARQM-RMPHRYRLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 1.7.0CCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.352CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CACTVS 3.352CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
FormulaC12 H24 O6
Namehexyl beta-D-glucopyranoside;
hexyl beta-D-glucoside;
hexyl D-glucoside;
hexyl glucoside
ChEMBL
DrugBank
ZINCZINC000004521560
PDB chain3peq Chain A Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3peq Phenoxyacetic acid PPARd partial agonists for the treatment of type 2 diabetes: synthesis, optimization, and in vivo efficacy
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M453 Q454 K457 L465 L469 Y473
Binding residue
(residue number reindexed from 1)		M233 Q234 K237 L245 L249 Y253
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:3peq, PDBe:3peq, PDBj:3peq
PDBsum3peq
PubMed21414782
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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