Structure of PDB 6jno Chain A Binding Site BS01

Receptor Information
>6jno Chain A (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASF
SHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMD
KTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPG
RFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP
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 chain6jno Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jno Competitive Binding Assay with an Umbelliferone-Based Fluorescent Rexinoid for Retinoid X Receptor Ligand Screening.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		F439 K440 D444
Binding residue
(residue number reindexed from 1)		F176 K177 D181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.63,Kd=233nM
BindingDB: 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jno, PDBe:6jno, PDBj:6jno
PDBsum6jno
PubMed31483660
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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