Structure of PDB 3nsq Chain B Binding Site BS01

Receptor Information
>3nsq Chain B (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASF
SHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMD
KTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPG
RFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT
Ligand information
Ligand IDCHZ
InChIInChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
InChIKeyQBPFLULOKWLNNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O
ACDLabs 10.04O=C2c1cccc(O)c1C(=O)c3c2cccc3O
FormulaC14 H8 O4
Name1,8-dihydroxyanthracene-9,10-dione;
Chrysazin
ChEMBLCHEMBL53418
DrugBankDB04816
ZINCZINC000003860369
PDB chain3nsq Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3nsq Danthron functions as a retinoic X receptor antagonist by stabilizing tetramers of the receptor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F313 F346
Binding residue
(residue number reindexed from 1)		F50 F83
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.21,Kd=6.2uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3nsq, PDBe:3nsq, PDBj:3nsq
PDBsum3nsq
PubMed21084305
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

[Back to BioLiP]