Structure of PDB 1k7l Chain E Binding Site BS02

Receptor Information
>1k7l Chain E (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 ID544
InChIInChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
InChIKeyGGUVRMBIEPYOKL-WMVCGJOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)N/C(=C\C(=O)c4ccccc4)/C
CACTVS 3.341CC(N[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=CC(=O)c4ccccc4
CACTVS 3.341CC(/N[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=C/C(=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(C(=O)O)NC(=CC(=O)c4ccccc4)C
ACDLabs 10.04O=C(O)C(N/C(=C\C(=O)c1ccccc1)C)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4
FormulaC31 H30 N2 O5
Name2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID;
GW409544
ChEMBLCHEMBL410478
DrugBank
ZINC
PDB chain1k7l Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k7l Structural determinants of ligand binding selectivity between the peroxisome proliferator-activated receptors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F273 C275 C276 S280 Y314 L321 V332 F351 I354 M355 H440 Y464
Binding residue
(residue number reindexed from 1)		F72 C74 C75 S79 Y113 L120 V131 F150 I153 M154 H239 Y263
Annotation score1
Binding affinityBindingDB: EC50=240nM
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:1k7l, PDBe:1k7l, PDBj:1k7l
PDBsum1k7l
PubMed11698662
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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