Structure of PDB 4n8r Chain D Binding Site BS01

Receptor Information
>4n8r Chain D (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIAS
FSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQM
DKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQP
GRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPH
Ligand information
Ligand IDK08
InChIInChI=1S/C23H24N4/c1-15(2)18-10-8-17(9-11-18)14-22-16(3)19(12-13-23-24-26-27-25-23)20-6-4-5-7-21(20)22/h4-11,14-15H,12-13H2,1-3H3,(H,24,25,26,27)/b22-14-
InChIKeyQSWFMFNUTKAURC-HMAPJEAMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC\1=C(c2ccccc2/C1=C\c3ccc(cc3)C(C)C)CCc4[nH]nnn4
CACTVS 3.385CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4ccccc24)C
CACTVS 3.385CC(C)c1ccc(cc1)C=C2C(=C(CCc3[nH]nnn3)c4ccccc24)C
ACDLabs 12.01n1nnnc1CCC3=C(\C(=C\c2ccc(cc2)C(C)C)c4ccccc34)C
OpenEye OEToolkits 1.7.6CC1=C(c2ccccc2C1=Cc3ccc(cc3)C(C)C)CCc4[nH]nnn4
FormulaC23 H24 N4
Name5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
ChEMBLCHEMBL4531596
DrugBank
ZINCZINC000098209060
PDB chain4n8r Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n8r Sulindac-Derived RXR alpha Modulators Inhibit Cancer Cell Growth by Binding to a Novel Site.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		L433 L436 F438 F439 I442
Binding residue
(residue number reindexed from 1)		L171 L174 F176 F177 I180
Annotation score1
Binding affinityMOAD: ic50=16.8uM
BindingDB: Kd=2050nM,IC50=10000nM
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:4n8r, PDBe:4n8r, PDBj:4n8r
PDBsum4n8r
PubMed24704507
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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