Structure of PDB 5tbp Chain D Binding Site BS03

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 D Residue 502 [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)		A271 A272 Q275 F313 R316 L326 A327 F438
Binding residue
(residue number reindexed from 1)		A9 A10 Q13 F51 R54 L64 A65 F176
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

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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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