Structure of PDB 2npa Chain A Binding Site BS02

Receptor Information
>2npa Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETADLKSLAKRIYEAYLKNFNMNKVKARVILSGAASNNPPFVIHDMETLC
MAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFA
NLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLR
KPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIE
KMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIK
KTESDAALHPLLQEIYRDM
Ligand information
Ligand IDMMB
InChIInChI=1S/C25H28N2O5/c1-4-14-31-27-17(2)22(25(28)29)15-19-10-12-21(13-11-19)30-16-23-18(3)32-24(26-23)20-8-6-5-7-9-20/h5-13,22H,4,14-16H2,1-3H3,(H,28,29)/b27-17+/t22-/m1/s1
InChIKeyYAWURVGPVQWWHE-UJUJBVAOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(C(=N\OCCC)\C)Cc3ccc(OCc1nc(oc1C)c2ccccc2)cc3
OpenEye OEToolkits 1.5.0CCCON=C(C)C(Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3)C)C(=O)O
OpenEye OEToolkits 1.5.0CCCO/N=C(\C)/[C@@H](Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3)C)C(=O)O
CACTVS 3.341CCCO/N=C(C)/[C@@H](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)=O
CACTVS 3.341CCCON=C(C)[CH](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)=O
FormulaC25 H28 N2 O5
Name(2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOXY]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID;
(R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZYL)-3-(PROPOXYIMINO)BUTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000016052251
PDB chain2npa Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2npa Design and synthesis of oxime ethers of alpha-acyl-beta-phenylpropanoic acids as PPAR dual agonists
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F273 C275 C276 S280 Y314 L321 M330 V332 I354 M355 H440 Y464
Binding residue
(residue number reindexed from 1)		F75 C77 C78 S82 Y116 L123 M132 V134 I156 M157 H242 Y266
Annotation score1
Binding affinityBindingDB: EC50=19nM
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:2npa, PDBe:2npa, PDBj:2npa
PDBsum2npa
PubMed17157019
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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