Structure of PDB 3sp6 Chain A Binding Site BS02

Receptor Information
>3sp6 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDSETADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDME
TLCMAEKTLVAKLVANNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFA
NLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLR
KPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIE
KMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIK
KTESDAALHPLLQEIYRDMY
Ligand information
Ligand IDIL2
InChIInChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1
InChIKeyHIFJCPQKFCZDDL-GBSCXWAGSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC#CC[CH](C)[CH](O)C=C[CH]1[CH](O)C[CH]2CC(C[CH]12)=CCCCC(O)=O
CACTVS 3.370CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(/C[C@H]12)=C\CCCC(O)=O
OpenEye OEToolkits 1.7.2CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O
OpenEye OEToolkits 1.7.2CC#CC[C@@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O
ACDLabs 12.01O=C(O)CCC\C=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1
FormulaC22 H32 O4
Name(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
ChEMBL
DrugBank
ZINCZINC000003784120
PDB chain3sp6 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sp6 Structural basis for iloprost as a dual peroxisome proliferator-activated receptor alpha/delta agonist.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		F273 C276 Q277 T279 S280 Y314 F318 I354 M355 H440 Y464
Binding residue
(residue number reindexed from 1)		F75 C78 Q79 T81 S82 Y116 F120 I156 M157 H242 Y266
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003824 catalytic activity
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:3sp6, PDBe:3sp6, PDBj:3sp6
PDBsum3sp6
PubMed21775429
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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