Structure of PDB 6kyp Chain B Binding Site BS02

Receptor Information
>6kyp Chain B (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLC
MAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFA
NLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLR
KPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIE
KMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIK
KTESDAALHPLLQEIYRDMY
Ligand information
Ligand IDGW9
InChIInChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
InChIKeyDNTSIBUQMRRYIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
ACDLabs 10.04O=C(c1cc(ccc1Cl)[N+]([O-])=O)Nc2ccccc2
FormulaC13 H9 Cl N2 O3
Name2-chloro-5-nitro-N-phenylbenzamide
ChEMBLCHEMBL375270
DrugBankDB07863
ZINCZINC000000039173
PDB chain6kyp Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6kyp PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		A250 E251 L254 C275 A333 Y334
Binding residue
(residue number reindexed from 1)		A52 E53 L56 C77 A135 Y136
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6kyp, PDBe:6kyp, PDBj:6kyp
PDBsum6kyp
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

[Back to BioLiP]