Structure of PDB 6jnr Chain B Binding Site BS02

Receptor Information
>6jnr Chain B (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMPVERILEAELAVEPPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPL
DDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGA
IFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALRE
KVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGD
TPIDTFLMEMLEAPH
Ligand information
Ligand IDWY5
InChIInChI=1S/C25H26O5/c1-13-8-18-19(25(4,5)7-6-24(18,2)3)11-15(13)16-9-14-10-17(22(27)28)23(29)30-21(14)12-20(16)26/h8-12,26H,6-7H2,1-5H3,(H,27,28)
InChIKeyUYPOSIGCFZMVDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)O)C(CCC2(C)C)(C)C
CACTVS 3.385Cc1cc2c(cc1c3cc4C=C(C(O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C
FormulaC25 H26 O5
Name7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid
ChEMBLCHEMBL4449685
DrugBank
ZINC
PDB chain6jnr Chain B Residue 501 [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]
PDB6jnr RXRa structure complexed with CU-6PMN and SRC1 peptide.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I268 A272 Q275 N306 L309 F313 R316 L326 A327 C432
Binding residue
(residue number reindexed from 1)		I24 A28 Q31 N62 L65 F69 R72 L82 A83 C188
Annotation score1
Binding affinityBindingDB: Kd=233nM,EC50=22nM,Ki=230nM
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:6jnr, PDBe:6jnr, PDBj:6jnr
PDBsum6jnr
PubMed
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

[Back to BioLiP]