Structure of PDB 6l36 Chain B Binding Site BS04

Receptor Information
>6l36 Chain B (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCM
AEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFAN
LDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRK
PFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEK
MQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKK
TESDAALHPLLQEIYRDMY
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 chain6l36 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6l36 PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution3.301 Å
Binding residue
(original residue number in PDB)		F273 Q277 S280 Y314 H440 I447 K448 D453 A454 L456 Y464
Binding residue
(residue number reindexed from 1)		F74 Q78 S81 Y115 H241 I248 K249 D254 A255 L257 Y265
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:6l36, PDBe:6l36, PDBj:6l36
PDBsum6l36
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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