Structure of PDB 2p1u Chain A Binding Site BS02

Receptor Information
>2p1u 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 ID4TN
InChIInChI=1S/C25H30O4/c1-6-29-22-15-20-19(24(2,3)11-12-25(20,4)5)14-18(22)17-13-16(7-9-21(17)26)8-10-23(27)28/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,28)/b10-8+
InChIKeyFXYICDGGLYXLPD-CSKARUKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C
ACDLabs 10.04O=C(O)\C=C\c3cc(c1c(OCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
CACTVS 3.341CCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C
CACTVS 3.341CCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C
FormulaC25 H30 O4
Name(2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID
ChEMBL
DrugBank
ZINCZINC000038377703
PDB chain2p1u Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p1u Modulators of the structural dynamics of the retinoid X receptor to reveal receptor function.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I268 A272 Q275 N306 L309 F313 R316 L326 A327 H435
Binding residue
(residue number reindexed from 1)		I21 A25 Q28 N59 L62 F66 R69 L79 A80 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:2p1u, PDBe:2p1u, PDBj:2p1u
PDBsum2p1u
PubMed17947383
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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