Structure of PDB 3a9e Chain A Binding Site BS01

Receptor Information
>3a9e Chain A (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SANEDMPVEKILEAELAVEPKSPNDPVTNICQAADKQLFTLVEWAKRIPH
FSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAH
SAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAE
VEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFF
FKLIGDTPIDTFLMEMLE
Ligand information
Ligand ID754
InChIInChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
InChIKeyHNODNXQAYXJFMQ-LQUSFLDPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCOc1cc2c(cc1/C(=C\C=C\C(=C\C(=O)O)\C)/C)C(CCC2(C)C)(C)C
CACTVS 3.352CCCOc1cc2c(cc1C(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC2(C)C
ACDLabs 11.02O=C(O)\C=C(\C=C\C=C(/c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)C)C
OpenEye OEToolkits 1.7.0CCCOc1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C
CACTVS 3.352CCCOc1cc2c(cc1\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2(C)C
FormulaC26 H36 O3
Name(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
ChEMBLCHEMBL109581
DrugBank
ZINCZINC000001892655
PDB chain3a9e 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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PDB3a9e The Phantom Effect of the Rexinoid LG100754: structural and functional insights
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I273 A276 A277 W310 F318 R321 L331 A332 C437
Binding residue
(residue number reindexed from 1)		I30 A33 A34 W67 F75 R78 L88 A89 C194
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:3a9e, PDBe:3a9e, PDBj:3a9e
PDBsum3a9e
PubMed21152046
UniProtP28700|RXRA_MOUSE Retinoic acid receptor RXR-alpha (Gene Name=Rxra)

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