Structure of PDB 5tbp Chain D Binding Site BS01

Receptor Information
>5tbp Chain D (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIAS
FSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQM
DKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQP
GRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQ
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 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]
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)		L436 F439 I447
Binding residue
(residue number reindexed from 1)		L174 F177 I185
Annotation score1
Binding affinityBindingDB: 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5tbp, PDBe:5tbp, PDBj:5tbp
PDBsum5tbp
PubMed28714476
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

[Back to BioLiP]