Structure of PDB 2p54 Chain A Binding Site BS02

Receptor Information
>2p54 Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAE
KTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLD
LNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPF
CDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQ
EGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTE
SDAALHPLLQEIYRDMY
Ligand information
Ligand ID735
InChIInChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyILUPZUOBHCUBKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)CNC(=O)c2sc(nc2C)c3ccc(cc3)C(F)(F)F)(C)C
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O
CACTVS 3.341Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F
FormulaC23 H21 F3 N2 O4 S
Name2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID
ChEMBLCHEMBL219586
DrugBankDB07215
ZINCZINC000016052349
PDB chain2p54 Chain A Residue 469 [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]
PDB2p54 Substituted 2-[(4-Aminomethyl)phenoxy]-2-methylpropionic Acid PPAR Agonists. 1.Discovery of a Novel Series of Potent HDLc Raising Agents.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		V255 F273 C275 C276 Q277 T279 S280 Y314 M330 V332 M355 H440 Y464
Binding residue
(residue number reindexed from 1)		V54 F72 C74 C75 Q76 T78 S79 Y113 M129 V131 M154 H239 Y263
Annotation score1
Binding affinityBindingDB: EC50=4nM,Kd=170nM
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:2p54, PDBe:2p54, PDBj:2p54
PDBsum2p54
PubMed17243659
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

[Back to BioLiP]