Structure of PDB 3fug Chain A Binding Site BS02

Receptor Information
>3fug Chain A (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMPVERILEAELAVEDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQ
VILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFD
RVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVY
ASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPI
DTFLMEMLEAP
Ligand information
Ligand ID2E3
InChIInChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
InChIKeyDYLLZSVPAUUSSB-VQHVLOKHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C
CACTVS 3.341Cc1cc2c(cc1c3cc(/C=C/C(O)=O)ccc3O)C(C)(C)CCC2(C)C
ACDLabs 10.04O=C(O)\C=C\c3cc(c1c(cc2c(c1)C(CCC2(C)C)(C)C)C)c(O)cc3
FormulaC24 H28 O3
Name(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
ChEMBLCHEMBL491294
DrugBank
ZINCZINC000039257798
PDB chain3fug Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fug Modulating retinoid X receptor with a series of (E)-3-[4-hydroxy-3-(3-alkoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acrylic acids and their 4-alkoxy isomers.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I268 A272 Q275 N306 L309 F313 R316 L326 A327 I345 H435
Binding residue
(residue number reindexed from 1)		I21 A25 Q28 N59 L62 F66 R69 L79 A80 I98 H188
Annotation score1
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:3fug, PDBe:3fug, PDBj:3fug
PDBsum3fug
PubMed19408900
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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