Structure of PDB 5tbp Chain C Binding Site BS01

Receptor Information
>5tbp Chain C (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDMPVERILEAELAVPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLD
DQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAI
FDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREK
VYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDT
PIDTFLMEMLEAP
Ligand information
Ligand ID7A4
InChIInChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
InChIKeyQCXBVGNDRYQVJO-GRSHGNNSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CC(=O)O
OpenEye OEToolkits 2.0.6CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)CC(=O)O
CACTVS 3.385CC(C)c1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C
CACTVS 3.385CC(C)c1ccc(cc1)\C=C2\C(=C(CC(O)=O)c3cc(F)ccc23)C
ACDLabs 12.01c3(ccc(/C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(C)C
FormulaC22 H21 F O2
Name[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
ChEMBLCHEMBL2337793
DrugBank
ZINCZINC000064633831
PDB chain5tbp Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tbp Modulation of nongenomic activation of PI3K signalling by tetramerization of N-terminally-cleaved RXR alpha.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D273 R302 W305
Binding residue
(residue number reindexed from 1)		D28 R57 W60
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.18,Kd=6.67uM
BindingDB: Kd=2380nM,IC50=2400nM
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:5tbp, PDBe:5tbp, PDBj:5tbp
PDBsum5tbp
PubMed28714476
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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