Structure of PDB 6lx5 Chain B Binding Site BS01

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 501 [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)		F273 C276 Q277 S280 Y314 I354 H440 V444 I447 A454 A455 L456 Y464
Binding residue
(residue number reindexed from 1)		F76 C79 Q80 S83 Y117 I157 H243 V247 I250 A257 A258 L259 Y267
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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