Structure of PDB 3r2a Chain A Binding Site BS01

Receptor Information
>3r2a Chain A (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANEDMPVERILEAELAVEPKDPVTNICQAADKQLFTLVEWAKRIPHFSEL
PLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGV
GAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEAL
REKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLI
GDTPIDTFLME
Ligand information
Ligand IDRHN
InChIInChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
InChIKeyFCDLCPWAQCPTKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3
CACTVS 3.370OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(=O)O)C2=O
FormulaC15 H8 O6
Name4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;
Rhein;
Rhubarb Yellow
ChEMBLCHEMBL418068
DrugBankDB13174
ZINCZINC000004098704
PDB chain3r2a 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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PDB3r2a Structural basis for retinoic x receptor repression on the tetramer.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I268 N306 L436
Binding residue
(residue number reindexed from 1)		I26 N64 L194
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.12,IC50=0.75uM
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:3r2a, PDBe:3r2a, PDBj:3r2a
PDBsum3r2a
PubMed21613212
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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