Structure of PDB 3kdt Chain B Binding Site BS01

Receptor Information
>3kdt 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]
SHMEDSETADLKSLAKRIYEAYLKNFNMNKVKARVILSGKANNPPFVIHD
METLCMAEKTLVVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPG
FANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKS
LRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGH
IEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQI
IKKTESDAALHPLLQEIYRDM
Ligand information
Ligand ID7HA
InChIInChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)
InChIKeyUJIBXDMNCMEJAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c(nc(o1)c2ccc(cc2)Cl)COc3cccc(c3)CN(CC(=O)O)C(=O)OC
CACTVS 3.352COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)c3ccc(Cl)cc3)c1
ACDLabs 11.02O=C(OC)N(CC(=O)O)Cc3cc(OCc1nc(oc1C)c2ccc(Cl)cc2)ccc3
FormulaC22 H21 Cl N2 O6
NameN-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine
ChEMBLCHEMBL1089501
DrugBank
ZINCZINC000044460341
PDB chain3kdt 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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PDB3kdt Discovery of an oxybenzylglycine based peroxisome proliferator activated receptor alpha selective agonist 2-((3-((2-(4-chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(methoxycarbonyl)amino)acetic acid (BMS-687453).
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C275 C276 S280 Y314 I317 M330 V332 M355 H440
Binding residue
(residue number reindexed from 1)		C79 C80 S84 Y118 I121 M134 V136 M159 H244
Annotation score1
Binding affinityBindingDB: EC50=10nM,IC50=260nM
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:3kdt, PDBe:3kdt, PDBj:3kdt
PDBsum3kdt
PubMed20218621
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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