Structure of PDB 3vi8 Chain A Binding Site BS01

Receptor Information
>3vi8 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKSLAKRIYEAYLKNFNMNKVKARVILSPFVIHDMETLCMAEKTLVAKL
VANGNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLK
YGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFD
FAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRL
HLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLL
QEIYRDMY
Ligand information
Ligand ID13M
InChIInChI=1S/C30H27NO4/c1-3-19(30(33)34)15-18-7-14-26(35-2)23(16-18)17-31-29(32)25-13-11-22-9-8-20-5-4-6-21-10-12-24(25)28(22)27(20)21/h4-14,16,19H,3,15,17H2,1-2H3,(H,31,32)(H,33,34)/t19-/m0/s1
InChIKeyWXYOTFKPGLXJBW-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O
OpenEye OEToolkits 1.7.2CCC(Cc1ccc(c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)O
CACTVS 3.370CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O
OpenEye OEToolkits 1.7.2CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)O
ACDLabs 12.01O=C(O)C(CC)Cc1ccc(OC)c(c1)CNC(=O)c5c2c4c3c(cc2)cccc3ccc4cc5
FormulaC30 H27 N O4
Name(2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid
ChEMBLCHEMBL1956149
DrugBank
ZINCZINC000073313429
PDB chain3vi8 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vi8 Peroxisome proliferator-activated receptors (PPARs) have multiple binding points that accommodate ligands in various conformations: phenylpropanoic acid-type PPAR ligands bind to PPAR in different conformations, depending on the subtype
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F273 C275 C276 T279 S280 Y314 M330 V332 A333 H440
Binding residue
(residue number reindexed from 1)		F63 C65 C66 T69 S70 Y104 M120 V122 A123 H230
Annotation score1
Binding affinityBindingDB: EC50=12nM
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:3vi8, PDBe:3vi8, PDBj:3vi8
PDBsum3vi8
PubMed22185225
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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