Structure of PDB 6kay Chain A Binding Site BS01

Receptor Information
>6kay Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTADLKSLAKRIYEAYLKNFNMNKVKARVILSPPFVIHDMETLCMAEKTL
VAKLNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLK
YGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFD
FAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRL
HLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLL
QEIYRDMY
Ligand information
Ligand ID2VN
InChIInChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyPKNYXWMTHFMHKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3
CACTVS 3.385CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O
ACDLabs 12.01O=C(NC1CCCCC1)N(CCc2ccc(SC(C(=O)O)(C)C)cc2)CCCCC3CCCCC3
FormulaC29 H46 N2 O3 S
Name2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
ChEMBLCHEMBL21241
DrugBank
ZINCZINC000003995991
PDB chain6kay 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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PDB6kay PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution1.735 Å
Binding residue
(original residue number in PDB)		F273 C276 Q277 T279 S280 T283 Y314 I339 H440 Y464
Binding residue
(residue number reindexed from 1)		F63 C66 Q67 T69 S70 T73 Y104 I129 H230 Y254
Annotation score1
Binding affinityBindingDB: EC50=200nM,Kd=1.000000nM,IC50=0.46nM,Ki=0.054100nM
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:6kay, PDBe:6kay, PDBj:6kay
PDBsum6kay
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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