Structure of PDB 5ec9 Chain A Binding Site BS02

Receptor Information
>5ec9 Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMPVERILEAELAVEPDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDD
QVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIF
DRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKV
YASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTP
IDTFLMEMLE
Ligand information
Ligand ID5LO
InChIInChI=1S/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/m1/s1
InChIKeyPLLRIXHLFVZTMU-GJZUVCINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1(CCC(c2c1cc3c(c2)OC4C3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C
CACTVS 3.385CC1(C)CCC(C)(C)c2cc3c(O[C@@H]4CCC[C@]34c5ccc(cc5)C(O)=O)cc12
OpenEye OEToolkits 2.0.4CC1(CCC(c2c1cc3c(c2)O[C@H]4[C@@]3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C
CACTVS 3.385CC1(C)CCC(C)(C)c2cc3c(O[CH]4CCC[C]34c5ccc(cc5)C(O)=O)cc12
FormulaC26 H30 O3
Name4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid
ChEMBLCHEMBL3781132
DrugBank
ZINCZINC000584904846
PDB chain5ec9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ec9 Chiral Dihydrobenzofuran Acids Show Potent Retinoid X Receptor-Nuclear Receptor Related 1 Protein Dimer Activation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I268 A272 I310 F313 R316 L326 A327 H435
Binding residue
(residue number reindexed from 1)		I22 A26 I64 F67 R70 L80 A81 H189
Annotation score1
Binding affinityBindingDB: EC50=25nM
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:5ec9, PDBe:5ec9, PDBj:5ec9
PDBsum5ec9
PubMed26820900
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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