Structure of PDB 6kxy Chain A Binding Site BS02

Receptor Information
>6kxy Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLAKRIYEAYLKNFNMNKVKARVILSGKNPPFVIHDMETLCMAEKTLVAQ
NKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVY
EAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMK
FNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQS
NHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIY
RDM
Ligand information
Ligand IDT06
InChIInChI=1S/C20H22FN3O2/c1-4-12(5-2)18-17-16(20(25)26)11-14(6-3)22-19(17)24(23-18)15-9-7-13(21)8-10-15/h7-12H,4-6H2,1-3H3,(H,25,26)
InChIKeyIJUSQKANLCHLHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13
OpenEye OEToolkits 2.0.7CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(CC)CC)C(=O)O
FormulaC20 H22 F N3 O2
Name6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
ChEMBLCHEMBL4440299
DrugBank
ZINC
PDB chain6kxy Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kxy Structural Basis for PPAR alpha Activation by 1H-pyrazolo-[3,4-b]pyridine Derivatives.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I272 F273 C276 Q277 S280 Y314 L344 I354 M355 H440 V444 Y464
Binding residue
(residue number reindexed from 1)		I58 F59 C62 Q63 S66 Y100 L130 I140 M141 H226 V230 Y250
Annotation score1
Binding affinityBindingDB: EC50=1530nM
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:6kxy, PDBe:6kxy, PDBj:6kxy
PDBsum6kxy
PubMed32376995
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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