Structure of PDB 3r5n Chain A Binding Site BS01

Receptor Information
>3r5n Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTKSPFVIYDMNSLMMG
EDKIKFSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTSLHPLLQE
IYKDLY
Ligand information
Ligand IDMLO
InChIInChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
InChIKeyVVOAZFWZEDHOOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C=CCc1ccc(c(c1)c2cc(ccc2O)CC=C)O
CACTVS 3.370Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O
ACDLabs 12.01Oc2ccc(cc2c1c(O)ccc(c1)C/C=C)C/C=C
FormulaC18 H18 O2
Name5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol;
magnolol
ChEMBLCHEMBL180920
DrugBank
ZINCZINC000000001645
PDB chain3r5n 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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PDB3r5n Molecular determinants of magnolol targeting both RXR(alpha) and PPAR(gamma).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F264 G284 C285 R288 I341 S342 M364
Binding residue
(residue number reindexed from 1)		F56 G67 C68 R71 I124 S125 M147
Annotation score1
Binding affinityMOAD: Kd=1.67uM
PDBbind-CN: -logKd/Ki=5.78,Kd=1.67uM
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:3r5n, PDBe:3r5n, PDBj:3r5n
PDBsum3r5n
PubMed22140563
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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