Structure of PDB 3r5m Chain C Binding Site BS02

Receptor Information
>3r5m Chain C (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDMPVERILEAELAVENDPVTNICQAADKQLFTLVEWAKRIPHFSELPLD
DQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAI
FDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREK
VYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDT
PIDTFLMEMLEAP
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 chain3r5m Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r5m Molecular determinants of magnolol targeting both RXR(alpha) and PPAR(gamma).
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I268 A272 N306 L309 F313 C432 L436
Binding residue
(residue number reindexed from 1)		I23 A27 N61 L64 F68 C187 L191
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003707 nuclear steroid receptor activity
GO:0008270 zinc ion binding
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:3r5m, PDBe:3r5m, PDBj:3r5m
PDBsum3r5m
PubMed22140563
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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