Structure of PDB 7bq0 Chain A Binding Site BS03

Receptor Information
>7bq0 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLC
MAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFA
NLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLR
KPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIE
KMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIK
KTESDAALHPLLQEIYRDMY
Ligand information
Ligand IDF5A
InChIInChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
InChIKeyMQOBSOSZFYZQOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
CACTVS 3.385CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(O)=O
ACDLabs 12.01C(C(=O)O)(C)(C)Oc1ccc(cc1)C(c2ccc(cc2)Cl)=O
FormulaC17 H15 Cl O4
Name2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
ChEMBLCHEMBL981
DrugBankDB13873
ZINCZINC000000001984
PDB chain7bq0 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bq0 PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution1.771 Å
Binding residue
(original residue number in PDB)		L254 K257 C275 T279 A333 Y334
Binding residue
(residue number reindexed from 1)		L56 K59 C77 T81 A135 Y136
Annotation score1
Binding affinityBindingDB: EC50=30000nM,IC50=>10000nM,Ki=35000nM
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:7bq0, PDBe:7bq0, PDBj:7bq0
PDBsum7bq0
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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