Structure of PDB 2b50 Chain A Binding Site BS03

Receptor Information
>2b50 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEK
GLVWKLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQV
TLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIE
PKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILR
ALEFHLQANHPDAQQLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSL
HPLLQEIYKDM
Ligand information
Ligand IDB7G
InChIInChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyNIDYWHLDTIVRJT-UJPOAAIJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O(CCCCCCC)C1OC(C(O)C(O)C1O)CO
FormulaC13 H26 O6
Nameheptyl beta-D-glucopyranoside;
HEPTYL-BETA-D-GLUCOPYRANOSIDE;
heptyl beta-D-glucoside;
heptyl D-glucoside;
heptyl glucoside
ChEMBL
DrugBankDB03338
ZINCZINC000048016017
PDB chain2b50 Chain A Residue 921 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2b50 Recombinant Human PPAR-beta/delta Ligand-binding Domain is Locked in an Activated Conformation by Endogenous Fatty Acids
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K319 E471 I472 K474
Binding residue
(residue number reindexed from 1)		K104 E256 I257 K259
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:2b50, PDBe:2b50, PDBj:2b50
PDBsum2b50
PubMed16405912
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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