Structure of PDB 6lx5 Chain B Binding Site BS02

Receptor Information
>6lx5 Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETL
CMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGF
ANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSL
RKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHI
EKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQII
KKTESDAALHPLLQEIYRDMY
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 chain6lx5 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lx5 PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L254 K257 C275 V332 A333 Y334
Binding residue
(residue number reindexed from 1)		L57 K60 C78 V135 A136 Y137
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lx5, PDBe:6lx5, PDBj:6lx5
PDBsum6lx5
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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