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Structure of PDB 6l37 Chain B Binding Site BS04

Receptor Information
>6l37 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 IDC5F
InChIInChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyKPSRODZRAIWAKH-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(Oc1ccc(cc1)[CH]2CC2(Cl)Cl)C(O)=O
CACTVS 3.385CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(O)=O
ACDLabs 12.01C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)C2CC2(Cl)Cl
OpenEye OEToolkits 2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl
FormulaC13 H14 Cl2 O3
Name2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
ChEMBLCHEMBL1317234
DrugBank
ZINCZINC000002005072
PDB chain6l37 Chain B Residue 504 [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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PDB6l37 PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		F273 Q277 S280 Y314 H440 I447 A455
Binding residue
(residue number reindexed from 1)		F74 Q78 S81 Y115 H241 I248 A256
Annotation score1
Binding affinityBindingDB: EC50=900nM
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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Cellular Component
External links
PDB RCSB:6l37, PDBe:6l37, PDBj:6l37
PDBsum6l37
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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